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CHEMBRIDGE-ZINC00618221

 MMsINC code: MMs00635189
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(CCC(=O)NCC1OCCC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O4S/c17-14(15-10-12-2-1-8-20-12)7-9-21-13-5-3-11(4-6-13)16(18)19/h3-6,12H,1-2,7-10H2,(H,15,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=58.3521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -3.94602  SlogP: 2.3722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192416  Sterimol/B1: 3.0692  Sterimol/B2: 3.29144  Sterimol/B3: 3.31584
  Sterimol/B4: 5.18516  Sterimol/L: 19.9323 
 
 Surface and Volume Properties
  Accessible surface: 568.797  Positive charged surface: 338.521  Negative charged surface: 230.276  Volume: 281.875
  Hydrophobic surface: 395.666  Hydrophilic surface: 173.131
 
 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.