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CHEMBRIDGE-ZINC02913310

 MMsINC code: MMs00740899
Type: Neutral
Formula: C18H16Cl3N3O4S
SMILES:   ClC(Cl)(Cl)C(NC(=O)COc1ccccc1)NC(=S)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C18H16Cl3N3O4S/c19-18(20,21)16(23-14(25)10-28-13-7-2-1-3-8-13)24-17(29)22-12-6-4-5-11(9-12)15(26)27/h1-9,16H,10H2,(H,23,25)(H,26,27)(H2,22,24,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.768 g/mol  logS: -6.92001  SlogP: 3.9826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500478  Sterimol/B1: 2.89812  Sterimol/B2: 4.66718  Sterimol/B3: 4.72303
  Sterimol/B4: 9.24899  Sterimol/L: 18.0217 
 
 Surface and Volume Properties
  Accessible surface: 708.899  Positive charged surface: 305.429  Negative charged surface: 403.47  Volume: 387
  Hydrophobic surface: 360.008  Hydrophilic surface: 348.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00740900
CHEMBRIDGE-ZINC02913310