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MAYBRIDGE-ZINC04300329

 MMsINC code: MMs02163851
Type: Neutral
Formula: C15H15ClN4O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)c2ncc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C15H15ClN4O4S/c16-12-1-4-14(5-2-12)25(23,24)19-9-7-18(8-10-19)15-6-3-13(11-17-15)20(21)22/h1-6,11H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.828 g/mol  logS: -3.74667  SlogP: 2.1541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163507  Sterimol/B1: 2.71928  Sterimol/B2: 5.18544  Sterimol/B3: 5.26434
  Sterimol/B4: 5.9517  Sterimol/L: 14.6812 
 
 Surface and Volume Properties
  Accessible surface: 569.016  Positive charged surface: 281.483  Negative charged surface: 287.533  Volume: 313
  Hydrophobic surface: 408.512  Hydrophilic surface: 160.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.