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MAYBRIDGE-ZINC00101679

 MMsINC code: MMs02131858
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S(C(C([N+](=O)[O-])C)c1ccccc1)c1ccccc1N
InChI:   InChI=1/C15H16N2O2S/c1-11(17(18)19)15(12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)16/h2-11,15H,16H2,1H3/t11-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=81.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -4.98298  SlogP: 3.8629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261775  Sterimol/B1: 3.03357  Sterimol/B2: 4.60729  Sterimol/B3: 5.32845
  Sterimol/B4: 6.80823  Sterimol/L: 12.4164 
 
 Surface and Volume Properties
  Accessible surface: 492.192  Positive charged surface: 260.254  Negative charged surface: 231.938  Volume: 270.5
  Hydrophobic surface: 337.198  Hydrophilic surface: 154.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.