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ENAMINE-ZINC01465408

 MMsINC code: MMs01241040
Type: Neutral
Formula: C20H21N3O2S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)N)N(Cc1ccccc1)C2=O)C
InChI:   InChI=1/C20H21N3O2S2/c1-12-7-8-14-15(9-12)27-18-17(14)19(25)23(10-13-5-3-2-4-6-13)20(22-18)26-11-16(21)24/h2-6,12H,7-11H2,1H3,(H2,21,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=49.4627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -6.7488  SlogP: 4.00124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669871  Sterimol/B1: 3.08394  Sterimol/B2: 4.52901  Sterimol/B3: 5.94215
  Sterimol/B4: 7.09935  Sterimol/L: 16.1453 
 
 Surface and Volume Properties
  Accessible surface: 637.531  Positive charged surface: 407.682  Negative charged surface: 229.849  Volume: 361.625
  Hydrophobic surface: 455.572  Hydrophilic surface: 181.959
 
 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.