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PUBCHEM-ZINC00956715

MMsINC code: MMs02744314

Type: Neutral
Formula: C25H24N4O4S
SMILES:   S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)c1ccccc1)c1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C25H24N4O4S/c1-31-17-14-19(33-3)18(32-2)13-16(17)23-21(24(30)27-20-11-7-8-12-26-20)22(28-25(34)29-23)15-9-5-4-6-10-15/h4-14,23H,1-3H3,(H,26,27,30)(H2,28,29,34)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -6.28726  SlogP: 3.7717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252412  Sterimol/B1: 2.48841  Sterimol/B2: 3.89835  Sterimol/B3: 6.56318
  Sterimol/B4: 11.3782  Sterimol/L: 15.5787 
 
 Surface and Volume Properties
  Accessible surface: 711.555  Positive charged surface: 484.542  Negative charged surface: 227.013  Volume: 436.375
  Hydrophobic surface: 554.279  Hydrophilic surface: 157.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.