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CHEMBRIDGE-ZINC03002094

 MMsINC code: MMs00750481
Type: Neutral
Formula: C17H12Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1\C=C\C(=O)NC(=S)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H12Cl2N2O3S/c18-12-5-1-10(14(19)9-12)4-8-15(22)21-17(25)20-13-6-2-11(3-7-13)16(23)24/h1-9H,(H,23,24)(H2,20,21,22,25)/b8-4+

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Potential Energy
Epot(MMFF94)=123.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.266 g/mol  logS: -6.76216  SlogP: 4.218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00984239  Sterimol/B1: 2.1083  Sterimol/B2: 3.57714  Sterimol/B3: 3.99541
  Sterimol/B4: 4.81109  Sterimol/L: 21.9316 
 
 Surface and Volume Properties
  Accessible surface: 619.115  Positive charged surface: 256.952  Negative charged surface: 362.163  Volume: 324.25
  Hydrophobic surface: 406.384  Hydrophilic surface: 212.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00750482
CHEMBRIDGE-ZINC03002094