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ASINEX-ZINC00174765

 MMsINC code: MMs00084434
Type: Neutral
Formula: C12H14N2O3S
SMILES:   S=C(Nc1ccccc1)N1CC(O)CC1C(O)=O
InChI:   InChI=1/C12H14N2O3S/c15-9-6-10(11(16)17)14(7-9)12(18)13-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,18)(H,16,17)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=91.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.91969  SlogP: 0.9032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905768  Sterimol/B1: 3.1902  Sterimol/B2: 3.74902  Sterimol/B3: 4.7094
  Sterimol/B4: 4.8488  Sterimol/L: 13.4476 
 
 Surface and Volume Properties
  Accessible surface: 467.302  Positive charged surface: 278.952  Negative charged surface: 188.35  Volume: 236.625
  Hydrophobic surface: 285.288  Hydrophilic surface: 182.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00084435
ASINEX-ZINC00174765