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PUBCHEM-ZINC02882005

 MMsINC code: MMs02952700
Type: Neutral
Formula: C21H18Cl3N3O2S
SMILES:   Clc1cc(cc(Cl)c1OCC=C)C1NC(=S)NC(=C)C1C(=O)Nc1ccccc1Cl
InChI:   InChI=1/C21H18Cl3N3O2S/c1-3-8-29-19-14(23)9-12(10-15(19)24)18-17(11(2)25-21(30)27-18)20(28)26-16-7-5-4-6-13(16)22/h3-7,9-10,17-18H,1-2,8H2,(H,26,28)(H2,25,27,30)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.819 g/mol  logS: -7.80188  SlogP: 5.5945  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0718512  Sterimol/B1: 3.28655  Sterimol/B2: 4.09104  Sterimol/B3: 5.05214
  Sterimol/B4: 7.1293  Sterimol/L: 20.9852 
 
 Surface and Volume Properties
  Accessible surface: 712.68  Positive charged surface: 292.467  Negative charged surface: 420.213  Volume: 407.375
  Hydrophobic surface: 501.938  Hydrophilic surface: 210.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.