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NIH-ZINC05796317

 MMsINC code: MMs02536922
Type: Ionized
Formula: C20H19N6O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1ncnc2n(ncc12)-c1cc(ccc1)C
InChI:   InChI=1/C20H19N6O2S/c1-14-3-2-4-16(11-14)26-20-18(12-25-26)19(23-13-24-20)22-10-9-15-5-7-17(8-6-15)29(21,27)28/h2-8,11-13H,9-10H2,1H3,(H2-,21,22,23,24,27,28)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.478 g/mol  logS: -5.71484  SlogP: 2.75009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195746  Sterimol/B1: 2.56647  Sterimol/B2: 3.57326  Sterimol/B3: 3.71788
  Sterimol/B4: 6.34983  Sterimol/L: 23.004 
 
 Surface and Volume Properties
  Accessible surface: 683.629  Positive charged surface: 390.919  Negative charged surface: 287.317  Volume: 371.25
  Hydrophobic surface: 500.532  Hydrophilic surface: 183.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs02536921
NIH-ZINC05796317