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PUBCHEM-ZINC01416010

 MMsINC code: MMs02803597
Type: Ionized
Formula: C21H13Cl2N2O3S2-
SMILES:   Clc1cc(Cl)ccc1Cn1cc(c2c1cccc2)\C=C\1/SC(=S)N(CC(=O)[O-])C/1=
O
InChI:   InChI=1/C21H14Cl2N2O3S2/c22-14-6-5-12(16(23)8-14)9-24-10-13(15-3-1-2-4-17(15)24)7-18-20(28)25(11-19(26)27)21(29)30-18/h1-8,10H,9,11H2,(H,26,27)/p-1/b18-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.384 g/mol  logS: -7.91463  SlogP: 4.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872037  Sterimol/B1: 2.43048  Sterimol/B2: 3.64101  Sterimol/B3: 4.97325
  Sterimol/B4: 10.7715  Sterimol/L: 16.3553 
 
 Surface and Volume Properties
  Accessible surface: 677.173  Positive charged surface: 238.641  Negative charged surface: 433.555  Volume: 396.125
  Hydrophobic surface: 447.412  Hydrophilic surface: 229.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02803596
PUBCHEM-ZINC01416010