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NCID-ZINC05833815

 MMsINC code: MMs02504195
Type: Neutral
Formula: C25H26N4O3S
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1
InChI:   InChI=1/C25H26N4O3S/c1-16-4-8-18(9-5-16)30-13-21-20(31-19-10-6-17(2)7-11-19)12-22(32-21)29-15-28-23-24(29)26-14-27-25(23)33-3/h4-11,14-15,20-22H,12-13H2,1-3H3/t20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.574 g/mol  logS: -7.70987  SlogP: 5.07464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770122  Sterimol/B1: 2.60225  Sterimol/B2: 3.29647  Sterimol/B3: 5.27325
  Sterimol/B4: 13.0056  Sterimol/L: 20.549 
 
 Surface and Volume Properties
  Accessible surface: 803.351  Positive charged surface: 508.161  Negative charged surface: 295.19  Volume: 438.625
  Hydrophobic surface: 669.224  Hydrophilic surface: 134.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.