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IBS-ZINC05501549

 MMsINC code: MMs01954304
Type: Neutral
Formula: C23H27N3OS
SMILES:   S(Cc1cc(OC)ccc1)c1nnc(n1CC=C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H27N3OS/c1-6-14-26-21(18-10-12-19(13-11-18)23(2,3)4)24-25-22(26)28-16-17-8-7-9-20(15-17)27-5/h6-13,15H,1,14,16H2,2-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -8.52028  SlogP: 6.2623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391293  Sterimol/B1: 2.46752  Sterimol/B2: 4.43131  Sterimol/B3: 5.6045
  Sterimol/B4: 5.6311  Sterimol/L: 21.3191 
 
 Surface and Volume Properties
  Accessible surface: 702.966  Positive charged surface: 447.204  Negative charged surface: 255.763  Volume: 400
  Hydrophobic surface: 526.465  Hydrophilic surface: 176.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.