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IBS-ZINC01917503

 MMsINC code: MMs01780564
Type: Neutral
Formula: C17H18N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NCCCC)ccc2nc1NC(=O)c1ccncc1
InChI:   InChI=1/C17H18N4O3S2/c1-2-3-8-19-26(23,24)13-4-5-14-15(11-13)25-17(20-14)21-16(22)12-6-9-18-10-7-12/h4-7,9-11,19H,2-3,8H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.488 g/mol  logS: -4.26576  SlogP: 3.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430568  Sterimol/B1: 2.55565  Sterimol/B2: 2.5608  Sterimol/B3: 4.87411
  Sterimol/B4: 8.4477  Sterimol/L: 19.7113 
 
 Surface and Volume Properties
  Accessible surface: 650.691  Positive charged surface: 393.534  Negative charged surface: 257.157  Volume: 340.75
  Hydrophobic surface: 456.628  Hydrophilic surface: 194.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.