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CHEMBLOCK-ZINC01080797

MMsINC code: MMs00515433

Type: Neutral
Formula: C17H19N3O3S2
SMILES:   s1c(C)c(S(=O)(=O)N2CCN(CC2)c2oc3c(n2)cccc3)cc1C
InChI:   InChI=1/C17H19N3O3S2/c1-12-11-16(13(2)24-12)25(21,22)20-9-7-19(8-10-20)17-18-14-5-3-4-6-15(14)23-17/h3-6,11H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -4.68131  SlogP: 3.01704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352525  Sterimol/B1: 2.49205  Sterimol/B2: 3.01443  Sterimol/B3: 4.45631
  Sterimol/B4: 6.32684  Sterimol/L: 19.0765 
 
 Surface and Volume Properties
  Accessible surface: 592.503  Positive charged surface: 344.676  Negative charged surface: 247.827  Volume: 330.625
  Hydrophobic surface: 492.647  Hydrophilic surface: 99.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.