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CHEMDIV-ZINC05152169

 MMsINC code: MMs00993209
Type: Neutral
Formula: C17H18N4O2S
SMILES:   s1nnc2cc(NC(=O)NCCc3ccc(OCC)cc3)ccc12
InChI:   InChI=1/C17H18N4O2S/c1-2-23-14-6-3-12(4-7-14)9-10-18-17(22)19-13-5-8-16-15(11-13)20-21-24-16/h3-8,11H,2,9-10H2,1H3,(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -4.1449  SlogP: 3.45417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299875  Sterimol/B1: 3.2199  Sterimol/B2: 3.58679  Sterimol/B3: 3.88825
  Sterimol/B4: 5.4917  Sterimol/L: 21.4464 
 
 Surface and Volume Properties
  Accessible surface: 624.026  Positive charged surface: 404.611  Negative charged surface: 219.415  Volume: 315.875
  Hydrophobic surface: 465.848  Hydrophilic surface: 158.178
 
 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.