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PUBCHEM-ZINC00717291

 MMsINC code: MMs02732675
Type: Neutral
Formula: C19H20ClN3O2S2
SMILES:   Clc1ccccc1C(=O)NC(=S)Nc1sc2c(CCCCCC2)c1C(=O)N
InChI:   InChI=1/C19H20ClN3O2S2/c20-13-9-6-5-7-11(13)17(25)22-19(26)23-18-15(16(21)24)12-8-3-1-2-4-10-14(12)27-18/h5-7,9H,1-4,8,10H2,(H2,21,24)(H2,22,23,25,26)

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Potential Energy
Epot(MMFF94)=220.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.973 g/mol  logS: -7.88903  SlogP: 4.28614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293912  Sterimol/B1: 3.24172  Sterimol/B2: 3.6731  Sterimol/B3: 4.17599
  Sterimol/B4: 6.42781  Sterimol/L: 18.7208 
 
 Surface and Volume Properties
  Accessible surface: 632.268  Positive charged surface: 354.449  Negative charged surface: 277.82  Volume: 362.25
  Hydrophobic surface: 454.089  Hydrophilic surface: 178.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.