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ANALYTICONDISCOVERY-ZINC04258976

 MMsINC code: MMs00033658
Type: Neutral
Formula: C20H23N3O3S2
SMILES:   s1cccc1CC(=O)N1CC2CC(C1)CN1C2=CC=C(NC(=O)CSC)C1=O
InChI:   InChI=1/C20H23N3O3S2/c1-27-12-18(24)21-16-4-5-17-14-7-13(10-23(17)20(16)26)9-22(11-14)19(25)8-15-3-2-6-28-15/h2-6,13-14H,7-12H2,1H3,(H,21,24)/t13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=118.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.554 g/mol  logS: -4.14803  SlogP: 1.85807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129425  Sterimol/B1: 3.26812  Sterimol/B2: 5.25239  Sterimol/B3: 6.06816
  Sterimol/B4: 7.26525  Sterimol/L: 16.0073 
 
 Surface and Volume Properties
  Accessible surface: 643.63  Positive charged surface: 401.752  Negative charged surface: 241.878  Volume: 377.75
  Hydrophobic surface: 522.804  Hydrophilic surface: 120.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.