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NCID-ZINC05892826

 MMsINC code: MMs02510978
Type: Neutral
Formula: C16H11ClN4O3S2
SMILES:   Clc1cc2Sc3n(S(=O)(=O)c2cc1C(=O)Nc1ncccc1C)ccn3
InChI:   InChI=1/C16H11ClN4O3S2/c1-9-3-2-4-18-14(9)20-15(22)10-7-13-12(8-11(10)17)25-16-19-5-6-21(16)26(13,23)24/h2-8H,1H3,(H,18,20,22)

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Potential Energy
Epot(MMFF94)=89.4251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.874 g/mol  logS: -5.05372  SlogP: 3.19382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151298  Sterimol/B1: 2.3239  Sterimol/B2: 2.97986  Sterimol/B3: 3.56836
  Sterimol/B4: 8.63474  Sterimol/L: 17.7004 
 
 Surface and Volume Properties
  Accessible surface: 582.653  Positive charged surface: 277.134  Negative charged surface: 305.518  Volume: 320.375
  Hydrophobic surface: 433.276  Hydrophilic surface: 149.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.