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PUBCHEM-ZINC04672871

 MMsINC code: MMs03151697
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(CCC)c1cc(NCCCO)c([N+](=O)[O-])c2nonc12
InChI:   InChI=1/C12H16N4O4S/c1-2-6-21-9-7-8(13-4-3-5-17)12(16(18)19)11-10(9)14-20-15-11/h7,13,17H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -3.97583  SlogP: 2.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039499  Sterimol/B1: 2.86276  Sterimol/B2: 2.86661  Sterimol/B3: 6.03237
  Sterimol/B4: 8.30764  Sterimol/L: 13.3687 
 
 Surface and Volume Properties
  Accessible surface: 544.18  Positive charged surface: 315.61  Negative charged surface: 228.57  Volume: 269
  Hydrophobic surface: 248.801  Hydrophilic surface: 295.379
 
 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.