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PUBCHEM-ZINC02861083

 MMsINC code: MMs02944104
Type: Neutral
Formula: C21H20Cl2N2O2S
SMILES:   Clc1cc(cc(Cl)c1OC(C)C)C1NC(=S)NC(=C1C(=O)C)c1ccccc1
InChI:   InChI=1/C21H20Cl2N2O2S/c1-11(2)27-20-15(22)9-14(10-16(20)23)19-17(12(3)26)18(24-21(28)25-19)13-7-5-4-6-8-13/h4-11,19H,1-3H3,(H2,24,25,28)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=79.4066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.375 g/mol  logS: -7.59866  SlogP: 5.3952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125565  Sterimol/B1: 3.60088  Sterimol/B2: 3.67587  Sterimol/B3: 6.54141
  Sterimol/B4: 6.63762  Sterimol/L: 17.2568 
 
 Surface and Volume Properties
  Accessible surface: 653.618  Positive charged surface: 303.313  Negative charged surface: 350.306  Volume: 387.625
  Hydrophobic surface: 475.013  Hydrophilic surface: 178.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.