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ENAMINE-ZINC04485904

 MMsINC code: MMs01542189
Type: Tautomer
Formula: C16H21N3O3S2
SMILES:   S(CC(=O)N(CC)C1CCS(=O)(=O)C1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C16H21N3O3S2/c1-3-19(12-6-7-24(21,22)10-12)15(20)9-23-16-17-13-5-4-11(2)8-14(13)18-16/h4-5,8,12H,3,6-7,9-10H2,1-2H3,(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.494 g/mol  logS: -4.75721  SlogP: 1.99902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036827  Sterimol/B1: 2.46281  Sterimol/B2: 2.49636  Sterimol/B3: 4.60404
  Sterimol/B4: 7.2273  Sterimol/L: 18.5875 
 
 Surface and Volume Properties
  Accessible surface: 611.523  Positive charged surface: 353.354  Negative charged surface: 258.169  Volume: 330.125
  Hydrophobic surface: 413.641  Hydrophilic surface: 197.882
 
 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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MMs01542188
ENAMINE-ZINC04485904