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KEYORGANICS-ZINC04118408

 MMsINC code: MMs02125085
Type: Ionized
Formula: C19H18ClO3S-
SMILES:   Clc1ccc(SC(CC(=O)c2ccc(cc2)C(C)C)C(=O)[O-])cc1
InChI:   InChI=1/C19H19ClO3S/c1-12(2)13-3-5-14(6-4-13)17(21)11-18(19(22)23)24-16-9-7-15(20)8-10-16/h3-10,12,18H,11H2,1-2H3,(H,22,23)/p-1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.869 g/mol  logS: -6.88239  SlogP: 3.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396353  Sterimol/B1: 2.24521  Sterimol/B2: 4.70483  Sterimol/B3: 4.96472
  Sterimol/B4: 6.34681  Sterimol/L: 17.9389 
 
 Surface and Volume Properties
  Accessible surface: 606.261  Positive charged surface: 293.576  Negative charged surface: 312.685  Volume: 338.25
  Hydrophobic surface: 447.007  Hydrophilic surface: 159.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02125084
KEYORGANICS-ZINC04118408