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MAYBRIDGE-ZINC04361992

 MMsINC code: MMs02170763
Type: Neutral
Formula: C10H10N4O2S
SMILES:   s1nc2c(n1)ccc(N1CCCC1)c2[N+](=O)[O-]
InChI:   InChI=1/C10H10N4O2S/c15-14(16)10-8(13-5-1-2-6-13)4-3-7-9(10)12-17-11-7/h3-4H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.282 g/mol  logS: -3.16465  SlogP: 2.1997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136538  Sterimol/B1: 2.55957  Sterimol/B2: 3.32268  Sterimol/B3: 3.43491
  Sterimol/B4: 6.72212  Sterimol/L: 12.5302 
 
 Surface and Volume Properties
  Accessible surface: 420.455  Positive charged surface: 260.157  Negative charged surface: 160.298  Volume: 206.875
  Hydrophobic surface: 212.763  Hydrophilic surface: 207.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.