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ENAMINE-ZINC03292744

 MMsINC code: MMs01354129
Type: Neutral
Formula: C25H24N6OS2
SMILES:   s1c2CCCc2c2c1nc(nc2Sc1n-2c(nn1)C=C(c1c-2cccc1)C)CN1CCOCC1
InChI:   InChI=1/C25H24N6OS2/c1-15-13-21-28-29-25(31(21)18-7-3-2-5-16(15)18)34-24-22-17-6-4-8-19(17)33-23(22)26-20(27-24)14-30-9-11-32-12-10-30/h2-3,5,7,13H,4,6,8-12,14H2,1H3

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Potential Energy
Epot(MMFF94)=159.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.64 g/mol  logS: -7.95964  SlogP: 4.88434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641513  Sterimol/B1: 3.32519  Sterimol/B2: 3.32941  Sterimol/B3: 4.28689
  Sterimol/B4: 11.3607  Sterimol/L: 15.6521 
 
 Surface and Volume Properties
  Accessible surface: 734.536  Positive charged surface: 482.566  Negative charged surface: 245.562  Volume: 442
  Hydrophobic surface: 649.277  Hydrophilic surface: 85.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs01354130
ENAMINE-ZINC03292744