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IFLAB-ZINC04941801

 MMsINC code: MMs02068955
Type: Neutral
Formula: C18H19ClN4O2S
SMILES:   Clc1cc(-n2nc3c(CSC3)c2NC(=O)C(=O)NC2CCCC2)ccc1
InChI:   InChI=1/C18H19ClN4O2S/c19-11-4-3-7-13(8-11)23-16(14-9-26-10-15(14)22-23)21-18(25)17(24)20-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-10H2,(H,20,24)(H,21,25)

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Potential Energy
Epot(MMFF94)=121.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.895 g/mol  logS: -5.15568  SlogP: 3.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056102  Sterimol/B1: 2.578  Sterimol/B2: 3.9508  Sterimol/B3: 4.73492
  Sterimol/B4: 9.39136  Sterimol/L: 15.984 
 
 Surface and Volume Properties
  Accessible surface: 637.95  Positive charged surface: 355.747  Negative charged surface: 282.203  Volume: 344.875
  Hydrophobic surface: 492.448  Hydrophilic surface: 145.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.