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ENAMINE-ZINC04896922

 MMsINC code: MMs01563047
Type: Neutral
Formula: C16H18N4O3S
SMILES:   s1ccnc1NC(=O)c1cc([N+](=O)[O-])c(N2CC(CCC2)C)cc1
InChI:   InChI=1/C16H18N4O3S/c1-11-3-2-7-19(10-11)13-5-4-12(9-14(13)20(22)23)15(21)18-16-17-6-8-24-16/h4-6,8-9,11H,2-3,7,10H2,1H3,(H,17,18,21)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -4.4998  SlogP: 3.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624391  Sterimol/B1: 2.4868  Sterimol/B2: 2.49352  Sterimol/B3: 5.84694
  Sterimol/B4: 7.15282  Sterimol/L: 17.8874 
 
 Surface and Volume Properties
  Accessible surface: 564.079  Positive charged surface: 336.841  Negative charged surface: 227.238  Volume: 308
  Hydrophobic surface: 403.284  Hydrophilic surface: 160.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.