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IFLAB-ZINC02720607

 MMsINC code: MMs02001759
Type: Neutral
Formula: C20H17ClN4O2S
SMILES:   Clc1cc(NC(=O)CSC2=Nc3c([nH]c4c3cccc4)C(=O)N2C)ccc1C
InChI:   InChI=1/C20H17ClN4O2S/c1-11-7-8-12(9-14(11)21)22-16(26)10-28-20-24-17-13-5-3-4-6-15(13)23-18(17)19(27)25(20)2/h3-9,23H,10H2,1-2H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=64.2335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.901 g/mol  logS: -6.46731  SlogP: 4.57472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119294  Sterimol/B1: 2.62492  Sterimol/B2: 3.59417  Sterimol/B3: 5.68161
  Sterimol/B4: 6.57311  Sterimol/L: 19.516 
 
 Surface and Volume Properties
  Accessible surface: 664.851  Positive charged surface: 369.131  Negative charged surface: 290.181  Volume: 361.25
  Hydrophobic surface: 516.506  Hydrophilic surface: 148.345
 
 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.