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CHEMDIV-ZINC04715125

 MMsINC code: MMs00943757
Type: Neutral
Formula: C23H32N2O3S
SMILES:   S(Cc1nc(oc1C)-c1ccc(OCC)cc1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C23H32N2O3S/c1-5-27-19-11-9-18(10-12-19)23-25-21(17(4)28-23)13-29-14-22(26)24-20-8-6-7-15(2)16(20)3/h9-12,15-16,20H,5-8,13-14H2,1-4H3,(H,24,26)/t15-,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.586 g/mol  logS: -7.05511  SlogP: 5.48922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024313  Sterimol/B1: 2.43907  Sterimol/B2: 3.56067  Sterimol/B3: 3.58347
  Sterimol/B4: 9.55982  Sterimol/L: 24.1522 
 
 Surface and Volume Properties
  Accessible surface: 772.541  Positive charged surface: 523.431  Negative charged surface: 249.111  Volume: 416.75
  Hydrophobic surface: 607.996  Hydrophilic surface: 164.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.