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CHEMDIV-ZINC07001948

 MMsINC code: MMs01069769
Type: Neutral
Formula: C17H19N5O2S
SMILES:   s1c(nnc1-n1cccc1)N1CC(CCC1)C(=O)NCc1occc1
InChI:   InChI=1/C17H19N5O2S/c23-15(18-11-14-6-4-10-24-14)13-5-3-9-22(12-13)17-20-19-16(25-17)21-7-1-2-8-21/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,18,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.438 g/mol  logS: -4.01423  SlogP: 2.721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372153  Sterimol/B1: 3.14947  Sterimol/B2: 3.4779  Sterimol/B3: 4.8586
  Sterimol/B4: 7.92156  Sterimol/L: 17.527 
 
 Surface and Volume Properties
  Accessible surface: 620.38  Positive charged surface: 347.401  Negative charged surface: 272.979  Volume: 328.375
  Hydrophobic surface: 466.265  Hydrophilic surface: 154.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.