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NIH-ZINC06559770

 MMsINC code: MMs02540803
Type: Neutral
Formula: C19H18N4O2S3
SMILES:   S1C2=C(N=C(SCC(=O)Nc3sccn3)N(Cc3ccccc3)C2=O)CC1C
InChI:   InChI=1/C19H18N4O2S3/c1-12-9-14-16(28-12)17(25)23(10-13-5-3-2-4-6-13)19(21-14)27-11-15(24)22-18-20-7-8-26-18/h2-8,12H,9-11H2,1H3,(H,20,22,24)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=75.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.577 g/mol  logS: -6.55835  SlogP: 4.2166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674777  Sterimol/B1: 2.4033  Sterimol/B2: 2.94191  Sterimol/B3: 4.80609
  Sterimol/B4: 11.5365  Sterimol/L: 17.3203 
 
 Surface and Volume Properties
  Accessible surface: 674.47  Positive charged surface: 402.565  Negative charged surface: 271.905  Volume: 374.125
  Hydrophobic surface: 481.476  Hydrophilic surface: 192.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.