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IFLAB-ZINC04248873

 MMsINC code: MMs02029535
Type: Neutral
Formula: C17H14N4O2S2
SMILES:   s1c2c(nc1NC(=O)CSc1nccn1Cc1occc1)cccc2
InChI:   InChI=1/C17H14N4O2S2/c22-15(20-16-19-13-5-1-2-6-14(13)25-16)11-24-17-18-7-8-21(17)10-12-4-3-9-23-12/h1-9H,10-11H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.457 g/mol  logS: -6.309  SlogP: 4.1313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265687  Sterimol/B1: 2.94138  Sterimol/B2: 3.89684  Sterimol/B3: 5.18541
  Sterimol/B4: 5.5264  Sterimol/L: 19.0052 
 
 Surface and Volume Properties
  Accessible surface: 624.244  Positive charged surface: 358.712  Negative charged surface: 265.532  Volume: 325.75
  Hydrophobic surface: 471.004  Hydrophilic surface: 153.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.