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IBS-ZINC02234845

 MMsINC code: MMs01811379
Type: Neutral
Formula: C25H27N5OS2
SMILES:   s1c2c(nc(SC)nc2N2CCN(CC2)CCO)c2c3c(CCC3)c(nc12)-c1ccccc1
InChI:   InChI=1/C25H27N5OS2/c1-32-25-27-21-19-17-8-5-9-18(17)20(16-6-3-2-4-7-16)26-24(19)33-22(21)23(28-25)30-12-10-29(11-13-30)14-15-31/h2-4,6-7,31H,5,8-15H2,1H3

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Potential Energy
Epot(MMFF94)=167.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.657 g/mol  logS: -8.25876  SlogP: 4.23134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324997  Sterimol/B1: 2.56252  Sterimol/B2: 3.72333  Sterimol/B3: 3.94787
  Sterimol/B4: 12.1705  Sterimol/L: 19.0185 
 
 Surface and Volume Properties
  Accessible surface: 750.194  Positive charged surface: 501.263  Negative charged surface: 239.244  Volume: 445.5
  Hydrophobic surface: 587.086  Hydrophilic surface: 163.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs01811380
IBS-ZINC02234845