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ENAMINE-ZINC06625825

 MMsINC code: MMs01687392
Type: Neutral
Formula: C16H17N3OS
SMILES:   s1c2ncnc(NCC(O)c3ccccc3)c2c(C)c1C
InChI:   InChI=1/C16H17N3OS/c1-10-11(2)21-16-14(10)15(18-9-19-16)17-8-13(20)12-6-4-3-5-7-12/h3-7,9,13,20H,8H2,1-2H3,(H,17,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=76.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.398 g/mol  logS: -4.69961  SlogP: 3.54914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061801  Sterimol/B1: 2.28101  Sterimol/B2: 3.4143  Sterimol/B3: 3.91543
  Sterimol/B4: 7.60522  Sterimol/L: 16.6404 
 
 Surface and Volume Properties
  Accessible surface: 536.585  Positive charged surface: 313.042  Negative charged surface: 218.163  Volume: 285.75
  Hydrophobic surface: 418.735  Hydrophilic surface: 117.85
 
 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.