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ENAMINE-ZINC03491248

 MMsINC code: MMs01471397
Type: Neutral
Formula: C23H27N3O5S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCC(N(C)C)c1ccccc1OC
InChI:   InChI=1/C23H27N3O5S/c1-26(2)21(20-8-4-5-9-22(20)30-3)16-24-23(27)17-10-12-19(13-11-17)32(28,29)25-15-18-7-6-14-31-18/h4-14,21,25H,15-16H2,1-3H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.551 g/mol  logS: -4.60463  SlogP: 3.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752819  Sterimol/B1: 3.06426  Sterimol/B2: 3.28936  Sterimol/B3: 6.21693
  Sterimol/B4: 6.61711  Sterimol/L: 20.9765 
 
 Surface and Volume Properties
  Accessible surface: 748.972  Positive charged surface: 459.911  Negative charged surface: 289.061  Volume: 424.125
  Hydrophobic surface: 608.664  Hydrophilic surface: 140.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01471398
ENAMINE-ZINC03491248