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ASINEX-ZINC03605774

 MMsINC code: MMs00289114
Type: Neutral
Formula: C16H21N5O3S
SMILES:   S(CC(=O)NCCc1cc(OC)c(OC)cc1)c1nc(N)cc(n1)N
InChI:   InChI=1/C16H21N5O3S/c1-23-11-4-3-10(7-12(11)24-2)5-6-19-15(22)9-25-16-20-13(17)8-14(18)21-16/h3-4,7-8H,5-6,9H2,1-2H3,(H,19,22)(H4,17,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.442 g/mol  logS: -4.07786  SlogP: 1.10917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457031  Sterimol/B1: 2.16249  Sterimol/B2: 3.69924  Sterimol/B3: 4.75684
  Sterimol/B4: 7.26484  Sterimol/L: 21.5102 
 
 Surface and Volume Properties
  Accessible surface: 663.496  Positive charged surface: 488.516  Negative charged surface: 174.98  Volume: 334.875
  Hydrophobic surface: 378.438  Hydrophilic surface: 285.058
 
 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: no related molecules available.