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IBS-ZINC02251009

 MMsINC code: MMs01815367
Type: Neutral
Formula: C20H27N3S2
SMILES:   s1c2CCCCCCCCCCc2nc1NC(=S)Nc1ccccc1
InChI:   InChI=1/C20H27N3S2/c24-19(21-16-12-8-7-9-13-16)23-20-22-17-14-10-5-3-1-2-4-6-11-15-18(17)25-20/h7-9,12-13H,1-6,10-11,14-15H2,(H2,21,22,23,24)

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Potential Energy
Epot(MMFF94)=196.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.589 g/mol  logS: -7.95966  SlogP: 6.17134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292624  Sterimol/B1: 2.58568  Sterimol/B2: 3.40951  Sterimol/B3: 3.97929
  Sterimol/B4: 5.79552  Sterimol/L: 18.5225 
 
 Surface and Volume Properties
  Accessible surface: 618.451  Positive charged surface: 416.591  Negative charged surface: 201.86  Volume: 362.875
  Hydrophobic surface: 506.819  Hydrophilic surface: 111.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.