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CHEMDIV-ZINC06804556

 MMsINC code: MMs01031731
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cccc(C)c1C)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-16-7-3-11-20(17(16)2)25-23(27)19-10-6-14-26(15-19)30(28,29)21-12-4-8-18-9-5-13-24-22(18)21/h3-5,7-9,11-13,19H,6,10,14-15H2,1-2H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.82666  SlogP: 3.89104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148733  Sterimol/B1: 3.72284  Sterimol/B2: 4.19929  Sterimol/B3: 5.84491
  Sterimol/B4: 5.93396  Sterimol/L: 16.7983 
 
 Surface and Volume Properties
  Accessible surface: 656.464  Positive charged surface: 397.022  Negative charged surface: 254.979  Volume: 394.75
  Hydrophobic surface: 569.276  Hydrophilic surface: 87.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.