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CHEMDIV-ZINC02958095

 MMsINC code: MMs00898288
Type: Neutral
Formula: C23H25N3O2S
SMILES:   S(CC(=O)NCC1OCCC1)c1nc(cn1-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C23H25N3O2S/c1-17-9-11-19(12-10-17)26-15-21(18-6-3-2-4-7-18)25-23(26)29-16-22(27)24-14-20-8-5-13-28-20/h2-4,6-7,9-12,15,20H,5,8,13-14,16H2,1H3,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -7.0668  SlogP: 4.23502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256225  Sterimol/B1: 2.22967  Sterimol/B2: 3.21286  Sterimol/B3: 3.28655
  Sterimol/B4: 14.0491  Sterimol/L: 18.3515 
 
 Surface and Volume Properties
  Accessible surface: 740.413  Positive charged surface: 475.251  Negative charged surface: 265.162  Volume: 398.875
  Hydrophobic surface: 636.791  Hydrophilic surface: 103.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.