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PUBCHEM-ZINC01022653

 MMsINC code: MMs02759324
Type: Neutral
Formula: C19H16N4O3S
SMILES:   s1c2c(nc1NNC(=O)CCCN1C(=O)c3c(cccc3)C1=O)cccc2
InChI:   InChI=1/C19H16N4O3S/c24-16(21-22-19-20-14-8-3-4-9-15(14)27-19)10-5-11-23-17(25)12-6-1-2-7-13(12)18(23)26/h1-4,6-9H,5,10-11H2,(H,20,22)(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.428 g/mol  logS: -4.99899  SlogP: 2.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254794  Sterimol/B1: 3.15685  Sterimol/B2: 3.30795  Sterimol/B3: 4.68754
  Sterimol/B4: 4.74486  Sterimol/L: 22.089 
 
 Surface and Volume Properties
  Accessible surface: 649.06  Positive charged surface: 351.026  Negative charged surface: 298.035  Volume: 337.5
  Hydrophobic surface: 464.535  Hydrophilic surface: 184.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.