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IBS-ZINC02502244

 MMsINC code: MMs01869293
Type: Neutral
Formula: C18H18N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(N2C(=O)C3C(CCCC3)C2=O)cc1
InChI:   InChI=1/C18H18N4O4S/c23-16-14-4-1-2-5-15(14)17(24)22(16)12-6-8-13(9-7-12)27(25,26)21-18-19-10-3-11-20-18/h3,6-11,14-15H,1-2,4-5H2,(H,19,20,21)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.432 g/mol  logS: -4.27935  SlogP: 1.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599383  Sterimol/B1: 2.55886  Sterimol/B2: 2.87215  Sterimol/B3: 4.60864
  Sterimol/B4: 7.92462  Sterimol/L: 16.7024 
 
 Surface and Volume Properties
  Accessible surface: 584.908  Positive charged surface: 369.785  Negative charged surface: 215.123  Volume: 330
  Hydrophobic surface: 410.214  Hydrophilic surface: 174.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.