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CHEMBRIDGE-ZINC03904845

 MMsINC code: MMs00757438
Type: Neutral
Formula: C13H18N4O3S
SMILES:   S=C(Nc1ccc([N+](=O)[O-])cc1)NCCN1CCOCC1
InChI:   InChI=1/C13H18N4O3S/c18-17(19)12-3-1-11(2-4-12)15-13(21)14-5-6-16-7-9-20-10-8-16/h1-4H,5-10H2,(H2,14,15,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.378 g/mol  logS: -3.62443  SlogP: 1.2134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397658  Sterimol/B1: 2.30961  Sterimol/B2: 3.36493  Sterimol/B3: 4.04311
  Sterimol/B4: 4.32331  Sterimol/L: 18.6001 
 
 Surface and Volume Properties
  Accessible surface: 548.758  Positive charged surface: 351.614  Negative charged surface: 197.144  Volume: 278.25
  Hydrophobic surface: 362.807  Hydrophilic surface: 185.951
 
 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


MMs00757439
CHEMBRIDGE-ZINC03904845