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CHEMDIV-ZINC06752280

 MMsINC code: MMs01015438
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S(Cc1ccc(OC)cc1)c1nc2c(n1CC(=O)N1CCCCC1CC)cncc2
InChI:   InChI=1/C23H28N4O2S/c1-3-18-6-4-5-13-26(18)22(28)15-27-21-14-24-12-11-20(21)25-23(27)30-16-17-7-9-19(29-2)10-8-17/h7-12,14,18H,3-6,13,15-16H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -5.23158  SlogP: 5.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124881  Sterimol/B1: 2.46618  Sterimol/B2: 2.74419  Sterimol/B3: 7.61547
  Sterimol/B4: 10.6268  Sterimol/L: 18.0713 
 
 Surface and Volume Properties
  Accessible surface: 734.385  Positive charged surface: 539.377  Negative charged surface: 195.008  Volume: 413.25
  Hydrophobic surface: 627.626  Hydrophilic surface: 106.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.