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PUBCHEM-ZINC01415522

 MMsINC code: MMs02803462
Type: Neutral
Formula: C20H18ClN3O4S2
SMILES:   Clc1ccc(cc1)C=1N(C(=O)C)/C(/SC=1)=N\N(S(=O)(=O)c1ccc(cc1)C)C
(=O)C
InChI:   InChI=1/C20H18ClN3O4S2/c1-13-4-10-18(11-5-13)30(27,28)24(15(3)26)22-20-23(14(2)25)19(12-29-20)16-6-8-17(21)9-7-16/h4-12H,1-3H3/b22-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94576.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.966 g/mol  logS: -6.29457  SlogP: 4.05052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25865  Sterimol/B1: 2.27311  Sterimol/B2: 2.9527  Sterimol/B3: 5.5963
  Sterimol/B4: 10.5623  Sterimol/L: 13.7045 
 
 Surface and Volume Properties
  Accessible surface: 613.892  Positive charged surface: 270.103  Negative charged surface: 343.789  Volume: 383.875
  Hydrophobic surface: 472.753  Hydrophilic surface: 141.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.