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CHEMBLOCK-ZINC03893836

 MMsINC code: MMs00540759
Type: Neutral
Formula: C15H17N3O4S
SMILES:   S(=O)(=O)(Nc1cc(N(C)C)ccc1)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C15H17N3O4S/c1-11-7-8-14(18(19)20)10-15(11)23(21,22)16-12-5-4-6-13(9-12)17(2)3/h4-10,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.384 g/mol  logS: -3.92483  SlogP: 2.77002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308102  Sterimol/B1: 2.20718  Sterimol/B2: 4.50829  Sterimol/B3: 4.73517
  Sterimol/B4: 8.00384  Sterimol/L: 12.701 
 
 Surface and Volume Properties
  Accessible surface: 537.406  Positive charged surface: 300.106  Negative charged surface: 237.3  Volume: 294
  Hydrophobic surface: 381.816  Hydrophilic surface: 155.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.