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ENAMINE-ZINC03446397

 MMsINC code: MMs01447708
Type: Ionized
Formula: C18H22N3O5S2-
SMILES:   S(=O)(=O)(N(CC(=O)NC(C)c1ccc(S(=O)([O-])=[NH])cc1)C)c1ccc(cc
1)C
InChI:   InChI=1/C18H23N3O5S2/c1-13-4-8-17(9-5-13)28(25,26)21(3)12-18(22)20-14(2)15-6-10-16(11-7-15)27(19,23)24/h4-11,14H,12H2,1-3H3,(H3,19,20,22,23,24)/p-1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.522 g/mol  logS: -4.29104  SlogP: 1.56002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138837  Sterimol/B1: 2.33134  Sterimol/B2: 3.85984  Sterimol/B3: 5.82813
  Sterimol/B4: 9.21326  Sterimol/L: 16.306 
 
 Surface and Volume Properties
  Accessible surface: 634.003  Positive charged surface: 336.298  Negative charged surface: 297.704  Volume: 374
  Hydrophobic surface: 422.989  Hydrophilic surface: 211.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs01447707
ENAMINE-ZINC03446397