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KEYORGANICS-ZINC01395033

 MMsINC code: MMs02102472
Type: Neutral
Formula: C16H18N2O4S
SMILES:   S1\C(=C\c2occc2)\C(=O)N=C1NC(C(O)=O)C1CCCCC1
InChI:   InChI=1/C16H18N2O4S/c19-14-12(9-11-7-4-8-22-11)23-16(18-14)17-13(15(20)21)10-5-2-1-3-6-10/h4,7-10,13H,1-3,5-6H2,(H,20,21)(H,17,18,19)/b12-9+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=57.3363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.396 g/mol  logS: -5.10721  SlogP: 2.873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519524  Sterimol/B1: 2.75053  Sterimol/B2: 4.49607  Sterimol/B3: 4.66348
  Sterimol/B4: 4.89162  Sterimol/L: 17.8104 
 
 Surface and Volume Properties
  Accessible surface: 566.81  Positive charged surface: 338.879  Negative charged surface: 227.931  Volume: 299.75
  Hydrophobic surface: 384.62  Hydrophilic surface: 182.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02102473
KEYORGANICS-ZINC01395033