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AURORAFEINCHEMIE-ZINC02418108

 MMsINC code: MMs00453297
Type: Ionized
Formula: C12H17N2O3S-
SMILES:   s1cccc1CNC(=O)NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C12H18N2O3S/c1-8(2)6-10(11(15)16)14-12(17)13-7-9-4-3-5-18-9/h3-5,8,10H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.36928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.345 g/mol  logS: -2.99461  SlogP: 0.9783  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110314  Sterimol/B1: 2.44772  Sterimol/B2: 2.50872  Sterimol/B3: 4.86885
  Sterimol/B4: 7.09847  Sterimol/L: 14.552 
 
 Surface and Volume Properties
  Accessible surface: 511.746  Positive charged surface: 281.7  Negative charged surface: 230.046  Volume: 252.375
  Hydrophobic surface: 339.345  Hydrophilic surface: 172.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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MMs00453296
AURORAFEINCHEMIE-ZINC02418108