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ENAMINE-ZINC06111130

 MMsINC code: MMs01656571
Type: Neutral
Formula: C18H18N4O4S
SMILES:   s1c2N=CN(CC(=O)Nc3c(C)c(ccc3[N+](=O)[O-])C)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H18N4O4S/c1-9-5-6-13(22(25)26)16(10(9)2)20-14(23)7-21-8-19-17-15(18(21)24)11(3)12(4)27-17/h5-6,8H,7H2,1-4H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -5.84166  SlogP: 3.64428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661799  Sterimol/B1: 1.969  Sterimol/B2: 3.6504  Sterimol/B3: 4.06204
  Sterimol/B4: 8.15951  Sterimol/L: 16.7179 
 
 Surface and Volume Properties
  Accessible surface: 602.563  Positive charged surface: 316.32  Negative charged surface: 286.243  Volume: 339
  Hydrophobic surface: 446.585  Hydrophilic surface: 155.978
 
 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: no related molecules available.