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IBS-ZINC04906667

 MMsINC code: MMs01907272
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S1\C(=N/N=C/c2ccc(OC)cc2)\N(Cc2ccc(OC)cc2)C(=O)C1CCCC
InChI:   InChI=1/C23H27N3O3S/c1-4-5-6-21-22(27)26(16-18-9-13-20(29-3)14-10-18)23(30-21)25-24-15-17-7-11-19(28-2)12-8-17/h7-15,21H,4-6,16H2,1-3H3/b24-15+,25-23+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -6.7711  SlogP: 4.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780401  Sterimol/B1: 3.21296  Sterimol/B2: 3.82063  Sterimol/B3: 5.02688
  Sterimol/B4: 8.73106  Sterimol/L: 20.2305 
 
 Surface and Volume Properties
  Accessible surface: 727.513  Positive charged surface: 505.703  Negative charged surface: 221.811  Volume: 411
  Hydrophobic surface: 576.205  Hydrophilic surface: 151.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.