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ENAMINE-ZINC03312739

 MMsINC code: MMs01364965
Type: Neutral
Formula: C18H16ClN5OS2
SMILES:   Clc1c2c(sc1C(=O)NC(=S)N1CCN(CC1)c1ncccn1)cccc2
InChI:   InChI=1/C18H16ClN5OS2/c19-14-12-4-1-2-5-13(12)27-15(14)16(25)22-18(26)24-10-8-23(9-11-24)17-20-6-3-7-21-17/h1-7H,8-11H2,(H,22,25,26)

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Potential Energy
Epot(MMFF94)=130.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.945 g/mol  logS: -6.88828  SlogP: 3.1816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342645  Sterimol/B1: 3.17068  Sterimol/B2: 3.96871  Sterimol/B3: 4.45904
  Sterimol/B4: 6.80505  Sterimol/L: 19.4673 
 
 Surface and Volume Properties
  Accessible surface: 646.808  Positive charged surface: 375.859  Negative charged surface: 265.413  Volume: 356.75
  Hydrophobic surface: 530.211  Hydrophilic surface: 116.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.