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NCID-ZINC05390284

 MMsINC code: MMs02458277
Type: Neutral
Formula: C17H24N4S
SMILES:   S(CCN1c2c(ccc(c2)C)C(CC1(C)C)C)c1[nH]ncn1
InChI:   InChI=1/C17H24N4S/c1-12-5-6-14-13(2)10-17(3,4)21(15(14)9-12)7-8-22-16-18-11-19-20-16/h5-6,9,11,13H,7-8,10H2,1-4H3,(H,18,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=170.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.473 g/mol  logS: -5.35747  SlogP: 3.99762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258158  Sterimol/B1: 2.18624  Sterimol/B2: 2.78643  Sterimol/B3: 6.12845
  Sterimol/B4: 9.11526  Sterimol/L: 13.8104 
 
 Surface and Volume Properties
  Accessible surface: 539.608  Positive charged surface: 362.652  Negative charged surface: 176.956  Volume: 314
  Hydrophobic surface: 336.077  Hydrophilic surface: 203.531
 
 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.