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ENAMINE-ZINC04877524

 MMsINC code: MMs01561446
Type: Neutral
Formula: C14H18N2O3S
SMILES:   S(C(C(=O)Nc1ccccc1[N+](=O)[O-])C)C1CCCC1
InChI:   InChI=1/C14H18N2O3S/c1-10(20-11-6-2-3-7-11)14(17)15-12-8-4-5-9-13(12)16(18)19/h4-5,8-11H,2-3,6-7H2,1H3,(H,15,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -4.65221  SlogP: 3.5976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174349  Sterimol/B1: 2.05282  Sterimol/B2: 4.2111  Sterimol/B3: 4.80232
  Sterimol/B4: 7.26495  Sterimol/L: 14.3183 
 
 Surface and Volume Properties
  Accessible surface: 527.057  Positive charged surface: 300.73  Negative charged surface: 226.327  Volume: 271.125
  Hydrophobic surface: 397.154  Hydrophilic surface: 129.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.