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ENAMINE-ZINC03535766

 MMsINC code: MMs01496036
Type: Neutral
Formula: C15H21N5OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)C(CC)C)C)c1nc([nH]n1)N
InChI:   InChI=1/C15H21N5OS/c1-4-9(2)11-5-7-12(8-6-11)17-13(21)10(3)22-15-18-14(16)19-20-15/h5-10H,4H2,1-3H3,(H,17,21)(H3,16,18,19,20)/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=65.6295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.433 g/mol  logS: -6.27236  SlogP: 3.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311528  Sterimol/B1: 2.46592  Sterimol/B2: 3.21397  Sterimol/B3: 4.50216
  Sterimol/B4: 4.98431  Sterimol/L: 20.1182 
 
 Surface and Volume Properties
  Accessible surface: 590.622  Positive charged surface: 388.241  Negative charged surface: 202.382  Volume: 303.625
  Hydrophobic surface: 302.403  Hydrophilic surface: 288.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.