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ASINEX-ZINC02913687

 MMsINC code: MMs00281079
Type: Neutral
Formula: C15H19NO4S3
SMILES:   S\1c2c(N(CCCS(O)(=O)=O)/C/1=C/C(=S)CC)cc(OC)cc2
InChI:   InChI=1/C15H19NO4S3/c1-3-12(21)10-15-16(7-4-8-23(17,18)19)13-9-11(20-2)5-6-14(13)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18,19)/b15-10-

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Potential Energy
Epot(MMFF94)=131.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.518 g/mol  logS: -4.58061  SlogP: 2.9408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510371  Sterimol/B1: 3.08746  Sterimol/B2: 3.14392  Sterimol/B3: 3.41187
  Sterimol/B4: 10.4681  Sterimol/L: 16.6979 
 
 Surface and Volume Properties
  Accessible surface: 591.869  Positive charged surface: 345.592  Negative charged surface: 246.278  Volume: 320.5
  Hydrophobic surface: 358.129  Hydrophilic surface: 233.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00281080
ASINEX-ZINC02913687