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ENAMINE-ZINC03388559

 MMsINC code: MMs01412194
Type: Neutral
Formula: C20H26N2O3S2
SMILES:   S(=O)(=O)(NC(CCSC)C(=O)NCc1ccccc1)c1ccc(cc1C)C
InChI:   InChI=1/C20H26N2O3S2/c1-15-9-10-19(16(2)13-15)27(24,25)22-18(11-12-26-3)20(23)21-14-17-7-5-4-6-8-17/h4-10,13,18,22H,11-12,14H2,1-3H3,(H,21,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.571 g/mol  logS: -4.99137  SlogP: 3.28624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20178  Sterimol/B1: 2.16419  Sterimol/B2: 2.96631  Sterimol/B3: 5.80056
  Sterimol/B4: 13.0461  Sterimol/L: 14.5244 
 
 Surface and Volume Properties
  Accessible surface: 691.111  Positive charged surface: 390.989  Negative charged surface: 300.122  Volume: 384.5
  Hydrophobic surface: 566.031  Hydrophilic surface: 125.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.