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NCID-ZINC04429694

 MMsINC code: MMs02387666
Type: Neutral
Formula: C12H13NOS
SMILES:   S\1C2C(O/C/1=N\c1ccccc1)CCC2
InChI:   InChI=1/C12H13NOS/c1-2-5-9(6-3-1)13-12-14-10-7-4-8-11(10)15-12/h1-3,5-6,10-11H,4,7-8H2/b13-12+/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=41.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.308 g/mol  logS: -3.86817  SlogP: 3.3586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131717  Sterimol/B1: 3.16308  Sterimol/B2: 3.2765  Sterimol/B3: 4.51183
  Sterimol/B4: 4.54641  Sterimol/L: 12.3114 
 
 Surface and Volume Properties
  Accessible surface: 432.808  Positive charged surface: 258.006  Negative charged surface: 174.802  Volume: 211.875
  Hydrophobic surface: 366.96  Hydrophilic surface: 65.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.