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NIH-ZINC04301812

 MMsINC code: MMs02534025
Type: Ionized
Formula: C12H17N2O3S-
SMILES:   s1cccc1CNC(=O)NC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C12H18N2O3S/c1-3-8(2)10(11(15)16)14-12(17)13-7-9-5-4-6-18-9/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t8-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.98004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.345 g/mol  logS: -2.68116  SlogP: 0.9783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947533  Sterimol/B1: 2.26311  Sterimol/B2: 3.6423  Sterimol/B3: 3.84087
  Sterimol/B4: 6.21419  Sterimol/L: 15.8876 
 
 Surface and Volume Properties
  Accessible surface: 509.219  Positive charged surface: 280.077  Negative charged surface: 229.142  Volume: 253.875
  Hydrophobic surface: 343.225  Hydrophilic surface: 165.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02534024
NIH-ZINC04301812