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ENAMINE-ZINC03335837

 MMsINC code: MMs01379703
Type: Ionized
Formula: C21H28N3O4S2+
SMILES:   s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)NCCC[NH+]1CCOCC1)cccc2
InChI:   InChI=1/C21H27N3O4S2/c25-21(22-8-4-9-23-10-12-28-13-11-23)19-15-17-5-1-2-6-18(17)16-24(19)30(26,27)20-7-3-14-29-20/h1-3,5-7,14,19H,4,8-13,15-16H2,(H,22,25)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.604 g/mol  logS: -3.75454  SlogP: 0.55147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764015  Sterimol/B1: 2.29582  Sterimol/B2: 2.77191  Sterimol/B3: 6.18442
  Sterimol/B4: 8.90987  Sterimol/L: 19.1995 
 
 Surface and Volume Properties
  Accessible surface: 699.904  Positive charged surface: 452.66  Negative charged surface: 247.244  Volume: 415.25
  Hydrophobic surface: 576.739  Hydrophilic surface: 123.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01379702
ENAMINE-ZINC03335837