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CHEMBRIDGE-ZINC02706961

 MMsINC code: MMs00713694
Type: Neutral
Formula: C12H14Cl3N3O2S
SMILES:   ClC(Cl)(Cl)C(NC(=O)CC)NC(=S)Nc1ccccc1O
InChI:   InChI=1/C12H14Cl3N3O2S/c1-2-9(20)17-10(12(13,14)15)18-11(21)16-7-5-3-4-6-8(7)19/h3-6,10,19H,2H2,1H3,(H,17,20)(H2,16,18,21)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.688 g/mol  logS: -4.95307  SlogP: 3.321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132497  Sterimol/B1: 2.21236  Sterimol/B2: 3.54852  Sterimol/B3: 4.69629
  Sterimol/B4: 9.05733  Sterimol/L: 13.7641 
 
 Surface and Volume Properties
  Accessible surface: 571.448  Positive charged surface: 255.304  Negative charged surface: 316.144  Volume: 298.125
  Hydrophobic surface: 256.459  Hydrophilic surface: 314.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.