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NCID-ZINC01643602

 MMsINC code: MMs02285012
Type: Neutral
Formula: C12H14N2O2S
SMILES:   S1c2cc(OC)cc3NCCN(c23)C(=O)C1C
InChI:   InChI=1/C12H14N2O2S/c1-7-12(15)14-4-3-13-9-5-8(16-2)6-10(17-7)11(9)14/h5-7,13H,3-4H2,1-2H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.322 g/mol  logS: -2.97411  SlogP: 1.9479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953265  Sterimol/B1: 1.969  Sterimol/B2: 2.44744  Sterimol/B3: 4.43713
  Sterimol/B4: 7.5047  Sterimol/L: 12.4002 
 
 Surface and Volume Properties
  Accessible surface: 431.658  Positive charged surface: 311.004  Negative charged surface: 120.653  Volume: 227.875
  Hydrophobic surface: 296.561  Hydrophilic surface: 135.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.