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ENAMINE-ZINC03374282

 MMsINC code: MMs01403447
Type: Neutral
Formula: C20H23N3O2S2
SMILES:   s1c2N=C(SCC(=O)NC(C)c3ccccc3)N(CC)C(=O)c2c(C)c1C
InChI:   InChI=1/C20H23N3O2S2/c1-5-23-19(25)17-12(2)14(4)27-18(17)22-20(23)26-11-16(24)21-13(3)15-9-7-6-8-10-15/h6-10,13H,5,11H2,1-4H3,(H,21,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=51.9183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.555 g/mol  logS: -6.16706  SlogP: 4.53424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392977  Sterimol/B1: 2.23154  Sterimol/B2: 2.5748  Sterimol/B3: 5.2811
  Sterimol/B4: 9.7705  Sterimol/L: 18.6549 
 
 Surface and Volume Properties
  Accessible surface: 679.128  Positive charged surface: 400.021  Negative charged surface: 279.107  Volume: 376.5
  Hydrophobic surface: 552.254  Hydrophilic surface: 126.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.