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ENAMINE-ZINC03491246

 MMsINC code: MMs01471395
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.314 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: 0.0572944  Sterimol/B1: 2.40358  Sterimol/B2: 3.97935  Sterimol/B3: 4.96264
  Sterimol/B4: 8.51778  Sterimol/L: 21.1986 
 
 Surface and Volume Properties
  Accessible surface: 751.727  Positive charged surface: 455.211  Negative charged surface: 296.517  Volume: 425.875
  Hydrophobic surface: 614.68  Hydrophilic surface: 137.047
 
 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


MMs01471396
ENAMINE-ZINC03491246