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ENAMINE-ZINC06935943

 MMsINC code: MMs01713296
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1cc(nc1C=1C(=O)CN(C(CC)CO)C=1N)-c1ccc(cc1)C
InChI:   InChI=1/C18H21N3O2S/c1-3-13(9-22)21-8-15(23)16(17(21)19)18-20-14(10-24-18)12-6-4-11(2)5-7-12/h4-7,10,13,22H,3,8-9,19H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=83.1255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.96179  SlogP: 2.40142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.045903  Sterimol/B1: 2.43048  Sterimol/B2: 3.95271  Sterimol/B3: 4.69962
  Sterimol/B4: 5.95429  Sterimol/L: 17.9528 
 
 Surface and Volume Properties
  Accessible surface: 595.958  Positive charged surface: 373.05  Negative charged surface: 222.908  Volume: 329.625
  Hydrophobic surface: 444.561  Hydrophilic surface: 151.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.