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AURORAFEINCHEMIE-ZINC06779861

 MMsINC code: MMs00481504
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1C(CN=C1N(C(C)c1ccccc1)Cc1occc1)CO
InChI:   InChI=1/C17H20N2O2S/c1-13(14-6-3-2-4-7-14)19(11-15-8-5-9-21-15)17-18-10-16(12-20)22-17/h2-9,13,16,20H,10-12H2,1H3/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=60.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.36061  SlogP: 3.6684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.481753  Sterimol/B1: 2.47835  Sterimol/B2: 4.06042  Sterimol/B3: 7.41528
  Sterimol/B4: 7.60528  Sterimol/L: 12.2233 
 
 Surface and Volume Properties
  Accessible surface: 534.141  Positive charged surface: 345.846  Negative charged surface: 188.296  Volume: 307.125
  Hydrophobic surface: 426.446  Hydrophilic surface: 107.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.