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PUBCHEM-ZINC06505255

 MMsINC code: MMs03774350
Type: Neutral
Formula: C10H14N4O3S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)CN1CCCCC1
InChI:   InChI=1/C10H14N4O3S/c15-8(7-13-4-2-1-3-5-13)12-10-11-6-9(18-10)14(16)17/h6H,1-5,7H2,(H,11,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.313 g/mol  logS: -2.81187  SlogP: 1.4757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03593  Sterimol/B1: 2.91596  Sterimol/B2: 2.92054  Sterimol/B3: 3.57497
  Sterimol/B4: 4.76091  Sterimol/L: 15.9434 
 
 Surface and Volume Properties
  Accessible surface: 480.727  Positive charged surface: 307.388  Negative charged surface: 173.339  Volume: 231.125
  Hydrophobic surface: 330.296  Hydrophilic surface: 150.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03774351
PUBCHEM-ZINC06505255