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CHEMBRIDGE-ZINC00610814

 MMsINC code: MMs00633350
Type: Neutral
Formula: C15H19N5O2S
SMILES:   S=C(Nc1cc([N+](=O)[O-])ccc1)NC(C)c1cn(nc1C)CC
InChI:   InChI=1/C15H19N5O2S/c1-4-19-9-14(11(3)18-19)10(2)16-15(23)17-12-6-5-7-13(8-12)20(21)22/h5-10H,4H2,1-3H3,(H2,16,17,23)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.416 g/mol  logS: -4.50082  SlogP: 3.52912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569113  Sterimol/B1: 3.17254  Sterimol/B2: 3.21315  Sterimol/B3: 4.69615
  Sterimol/B4: 6.2779  Sterimol/L: 17.7485 
 
 Surface and Volume Properties
  Accessible surface: 590.759  Positive charged surface: 326.761  Negative charged surface: 263.999  Volume: 308
  Hydrophobic surface: 369.029  Hydrophilic surface: 221.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.