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IFLAB-ZINC04941591

 MMsINC code: MMs02068756
Type: Neutral
Formula: C15H16N4O3S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCO)C1
InChI:   InChI=1/C15H16N4O3S/c20-7-6-16-14(21)15(22)17-13-11-8-23-9-12(11)18-19(13)10-4-2-1-3-5-10/h1-5,20H,6-9H2,(H,16,21)(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.384 g/mol  logS: -3.26293  SlogP: 1.1989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568687  Sterimol/B1: 2.47475  Sterimol/B2: 3.22624  Sterimol/B3: 3.2374
  Sterimol/B4: 10.2358  Sterimol/L: 15.0607 
 
 Surface and Volume Properties
  Accessible surface: 576.587  Positive charged surface: 354.924  Negative charged surface: 221.663  Volume: 295.75
  Hydrophobic surface: 371.466  Hydrophilic surface: 205.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.