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PUBCHEM-ZINC06844541

 MMsINC code: MMs03872307
Type: Ionized
Formula: C20H20ClN2O4S-
SMILES:   Clc1ccc(NC(=S)NC(=O)COc2cc(ccc2C(C)C)C)cc1C(=O)[O-]
InChI:   InChI=1/C20H21ClN2O4S/c1-11(2)14-6-4-12(3)8-17(14)27-10-18(24)23-20(28)22-13-5-7-16(21)15(9-13)19(25)26/h4-9,11H,10H2,1-3H3,(H,25,26)(H2,22,23,24,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.909 g/mol  logS: -7.52415  SlogP: 3.02732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124699  Sterimol/B1: 2.07293  Sterimol/B2: 3.33601  Sterimol/B3: 6.69755
  Sterimol/B4: 8.94279  Sterimol/L: 17.626 
 
 Surface and Volume Properties
  Accessible surface: 700.821  Positive charged surface: 339.702  Negative charged surface: 361.119  Volume: 382.5
  Hydrophobic surface: 457.798  Hydrophilic surface: 243.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03872306
PUBCHEM-ZINC06844541