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PUBCHEM-ZINC03818778

 MMsINC code: MMs03077215
Type: Neutral
Formula: C12H12N4O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C12H12N4O4S/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19/h2-5,7H,6H2,1H3,(H2,13,14,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.318 g/mol  logS: -3.81933  SlogP: 2.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373405  Sterimol/B1: 2.43867  Sterimol/B2: 3.33593  Sterimol/B3: 3.47748
  Sterimol/B4: 4.73065  Sterimol/L: 19.4539 
 
 Surface and Volume Properties
  Accessible surface: 538.443  Positive charged surface: 311.656  Negative charged surface: 226.787  Volume: 258
  Hydrophobic surface: 350.216  Hydrophilic surface: 188.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.