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CHEMDIV-ZINC06810773

 MMsINC code: MMs01038459
Type: Ionized
Formula: C12H17N2O3S-
SMILES:   s1ccnc1NC(=O)CCC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C12H18N2O3S/c1-8(2)7-9(11(16)17)3-4-10(15)14-12-13-5-6-18-12/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)(H,13,14,15)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=-2.15434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.345 g/mol  logS: -3.02767  SlogP: 1.274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089899  Sterimol/B1: 2.18714  Sterimol/B2: 2.47585  Sterimol/B3: 5.77446
  Sterimol/B4: 5.80467  Sterimol/L: 14.9836 
 
 Surface and Volume Properties
  Accessible surface: 490.111  Positive charged surface: 295.405  Negative charged surface: 194.706  Volume: 252.25
  Hydrophobic surface: 331.559  Hydrophilic surface: 158.552
 
 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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MMs01038458
CHEMDIV-ZINC06810773