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IFLAB-ZINC01236610

 MMsINC code: MMs01983745
Type: Neutral
Formula: C11H14N2O3S
SMILES:   s1cccc1CN1CCNC(=O)C1CC(O)=O
InChI:   InChI=1/C11H14N2O3S/c14-10(15)6-9-11(16)12-3-4-13(9)7-8-2-1-5-17-8/h1-2,5,9H,3-4,6-7H2,(H,12,16)(H,14,15)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=58.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.31 g/mol  logS: -1.26217  SlogP: 0.7896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205958  Sterimol/B1: 3.14416  Sterimol/B2: 3.86105  Sterimol/B3: 4.73362
  Sterimol/B4: 5.04005  Sterimol/L: 11.9954 
 
 Surface and Volume Properties
  Accessible surface: 431.277  Positive charged surface: 262.645  Negative charged surface: 168.632  Volume: 224.25
  Hydrophobic surface: 289.521  Hydrophilic surface: 141.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.