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ANALYTICONDISCOVERY-ZINC04221687

 MMsINC code: MMs00030048
Type: Neutral
Formula: C19H23N7O4S
SMILES:   s1cc(nc1C)C(=O)N1CCC(NC(=O)c2nccnc2)CC1C(=O)NC(C(=O)N)C
InChI:   InChI=1/C19H23N7O4S/c1-10(16(20)27)23-18(29)15-7-12(25-17(28)13-8-21-4-5-22-13)3-6-26(15)19(30)14-9-31-11(2)24-14/h4-5,8-10,12,15H,3,6-7H2,1-2H3,(H2,20,27)(H,23,29)(H,25,28)/t10-,12+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=168.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.504 g/mol  logS: -1.34769  SlogP: -0.36528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183453  Sterimol/B1: 2.54363  Sterimol/B2: 3.20178  Sterimol/B3: 5.67487
  Sterimol/B4: 11.4775  Sterimol/L: 15.7448 
 
 Surface and Volume Properties
  Accessible surface: 702.208  Positive charged surface: 469.865  Negative charged surface: 232.343  Volume: 390.5
  Hydrophobic surface: 477.617  Hydrophilic surface: 224.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.