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KEYORGANICS-ZINC01395033

 MMsINC code: MMs02102473
Type: Ionized
Formula: C16H17N2O4S-
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)/p-1/b12-9+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=30.8808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -5.36766  SlogP: 1.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062062  Sterimol/B1: 3.39804  Sterimol/B2: 3.6984  Sterimol/B3: 3.71862
  Sterimol/B4: 6.40897  Sterimol/L: 16.8426 
 
 Surface and Volume Properties
  Accessible surface: 565.277  Positive charged surface: 311.734  Negative charged surface: 253.544  Volume: 299.375
  Hydrophobic surface: 380.459  Hydrophilic surface: 184.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02102472
KEYORGANICS-ZINC01395033