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ANALYTICONDISCOVERY-ZINC04147964

 MMsINC code: MMs00029227
Type: Neutral
Formula: C19H29N5O6S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1cccnc1)C(OC)=O)C
InChI:   InChI=1/C19H29N5O6S/c1-13(2)21-19(27)24-9-8-23(31(4,28)29)12-16(24)17(25)22-15(18(26)30-3)10-14-6-5-7-20-11-14/h5-7,11,13,15-16H,8-10,12H2,1-4H3,(H,21,27)(H,22,25)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.536 g/mol  logS: -1.33761  SlogP: -0.65433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978701  Sterimol/B1: 2.00107  Sterimol/B2: 5.19883  Sterimol/B3: 6.0934
  Sterimol/B4: 10.1403  Sterimol/L: 15.6473 
 
 Surface and Volume Properties
  Accessible surface: 713.351  Positive charged surface: 509.591  Negative charged surface: 203.76  Volume: 410.875
  Hydrophobic surface: 546.857  Hydrophilic surface: 166.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.