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OTAVA-ZINC01930619

 MMsINC code: MMs02568477
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1cc(c2c1N=CN(C(CC)C(O)=O)C2=O)-c1ccc(cc1)CC
InChI:   InChI=1/C18H18N2O3S/c1-3-11-5-7-12(8-6-11)13-9-24-16-15(13)17(21)20(10-19-16)14(4-2)18(22)23/h5-10,14H,3-4H2,1-2H3,(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=52.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -5.88709  SlogP: 3.95627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102697  Sterimol/B1: 2.75176  Sterimol/B2: 3.75588  Sterimol/B3: 4.77682
  Sterimol/B4: 7.73241  Sterimol/L: 15.0333 
 
 Surface and Volume Properties
  Accessible surface: 572.491  Positive charged surface: 322.482  Negative charged surface: 250.009  Volume: 316.375
  Hydrophobic surface: 403.878  Hydrophilic surface: 168.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02568478
OTAVA-ZINC01930619