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ENAMINE-ZINC05018089

 MMsINC code: MMs01575423
Type: Neutral
Formula: C19H21N5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)N(CC(=O)Nc2ccccc2CC)C)[nH]n1
InChI:   InChI=1/C19H21N5O2S2/c1-3-13-7-4-5-8-14(13)20-16(25)11-24(2)17(26)12-28-19-21-18(22-23-19)15-9-6-10-27-15/h4-10H,3,11-12H2,1-2H3,(H,20,25)(H,21,22,23)

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Potential Energy
Epot(MMFF94)=97.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.542 g/mol  logS: -6.65343  SlogP: 3.28477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659987  Sterimol/B1: 2.79691  Sterimol/B2: 3.57322  Sterimol/B3: 5.40993
  Sterimol/B4: 6.71332  Sterimol/L: 20.8912 
 
 Surface and Volume Properties
  Accessible surface: 711.669  Positive charged surface: 418.189  Negative charged surface: 293.48  Volume: 383
  Hydrophobic surface: 512.281  Hydrophilic surface: 199.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.