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IFLAB-ZINC04554200

 MMsINC code: MMs02059032
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC1CC1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H31N3O4S/c1-14-12-15(2)19(16(3)13-14)29(27,28)24-11-5-4-6-18(24)9-10-22-20(25)21(26)23-17-7-8-17/h12-13,17-18H,4-11H2,1-3H3,(H,22,25)(H,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -3.94674  SlogP: 1.93996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735286  Sterimol/B1: 2.2482  Sterimol/B2: 2.43574  Sterimol/B3: 5.36752
  Sterimol/B4: 11.6635  Sterimol/L: 17.4648 
 
 Surface and Volume Properties
  Accessible surface: 682.303  Positive charged surface: 437.925  Negative charged surface: 244.378  Volume: 400.625
  Hydrophobic surface: 504.78  Hydrophilic surface: 177.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.