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ENAMINE-ZINC06085387

 MMsINC code: MMs01654605
Type: Neutral
Formula: C18H17N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)CN1C(=O)c2c(cccc2)C1=O)C
InChI:   InChI=1/C18H17N3O5S/c1-11(12-6-8-13(9-7-12)27(19,25)26)20-16(22)10-21-17(23)14-4-2-3-5-15(14)18(21)24/h2-9,11H,10H2,1H3,(H,20,22)(H2,19,25,26)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.416 g/mol  logS: -4.42902  SlogP: 0.9029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528326  Sterimol/B1: 1.969  Sterimol/B2: 3.37639  Sterimol/B3: 4.3238
  Sterimol/B4: 6.95655  Sterimol/L: 19.5126 
 
 Surface and Volume Properties
  Accessible surface: 630.346  Positive charged surface: 329.489  Negative charged surface: 300.857  Volume: 332
  Hydrophobic surface: 366.17  Hydrophilic surface: 264.176
 
 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


MMs01654606
ENAMINE-ZINC06085387