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ENAMINE-ZINC04601348

 MMsINC code: MMs01550338
Type: Neutral
Formula: C16H18N4S2
SMILES:   s1cccc1-c1nnc(SCc2ccc(cc2)C(C)C)n1N
InChI:   InChI=1/C16H18N4S2/c1-11(2)13-7-5-12(6-8-13)10-22-16-19-18-15(20(16)17)14-4-3-9-21-14/h3-9,11H,10,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.48 g/mol  logS: -7.16692  SlogP: 4.4025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297989  Sterimol/B1: 2.77164  Sterimol/B2: 2.98151  Sterimol/B3: 4.34297
  Sterimol/B4: 4.65659  Sterimol/L: 19.9357 
 
 Surface and Volume Properties
  Accessible surface: 595.502  Positive charged surface: 327.509  Negative charged surface: 267.993  Volume: 311.25
  Hydrophobic surface: 424.936  Hydrophilic surface: 170.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.