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ENAMINE-ZINC05511546

 MMsINC code: MMs01618662
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCC(N1CCCCC1)c1occc1
InChI:   InChI=1/C20H27N3O4S/c1-22(2)28(25,26)17-10-8-16(9-11-17)20(24)21-15-18(19-7-6-14-27-19)23-12-4-3-5-13-23/h6-11,14,18H,3-5,12-13,15H2,1-2H3,(H,21,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -3.61608  SlogP: 2.5824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665872  Sterimol/B1: 3.70468  Sterimol/B2: 3.88613  Sterimol/B3: 4.17424
  Sterimol/B4: 6.7422  Sterimol/L: 18.6619 
 
 Surface and Volume Properties
  Accessible surface: 678.5  Positive charged surface: 451.841  Negative charged surface: 226.66  Volume: 382
  Hydrophobic surface: 583.523  Hydrophilic surface: 94.977
 
 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


MMs01618663
ENAMINE-ZINC05511546