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ASINEX-ZINC04023671

 MMsINC code: MMs00297135
Type: Neutral
Formula: C16H22N2O2S
SMILES:   S(CCC(NC1=NC(Cc2c1cccc2)(C)C)C(O)=O)C
InChI:   InChI=1/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=64.1458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -3.65356  SlogP: 2.56377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215313  Sterimol/B1: 2.11548  Sterimol/B2: 4.90809  Sterimol/B3: 6.30279
  Sterimol/B4: 6.64107  Sterimol/L: 14.0408 
 
 Surface and Volume Properties
  Accessible surface: 565.308  Positive charged surface: 346.37  Negative charged surface: 218.938  Volume: 303.875
  Hydrophobic surface: 399.809  Hydrophilic surface: 165.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00297136
ASINEX-ZINC04023671