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CHEMBRIDGE-ZINC02913310

 MMsINC code: MMs00740900
Type: Ionized
Formula: C18H15Cl3N3O4S-
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)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.76 g/mol  logS: -7.18046  SlogP: 2.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385845  Sterimol/B1: 3.74816  Sterimol/B2: 4.47545  Sterimol/B3: 5.26727
  Sterimol/B4: 9.70663  Sterimol/L: 18.3618 
 
 Surface and Volume Properties
  Accessible surface: 719.381  Positive charged surface: 262.556  Negative charged surface: 456.825  Volume: 391.75
  Hydrophobic surface: 365.244  Hydrophilic surface: 354.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00740899
CHEMBRIDGE-ZINC02913310