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CHEMDIV-ZINC06798599

 MMsINC code: MMs01026941
Type: Neutral
Formula: C15H17N5O3S
SMILES:   s1cccc1-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCCCOC
InChI:   InChI=1/C15H17N5O3S/c1-23-6-3-5-16-14(21)9-19-15(22)12-8-11(13-4-2-7-24-13)18-20(12)10-17-19/h2,4,7-8,10H,3,5-6,9H2,1H3,(H,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.399 g/mol  logS: -3.08182  SlogP: 1.0115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317307  Sterimol/B1: 2.74711  Sterimol/B2: 3.01003  Sterimol/B3: 4.22332
  Sterimol/B4: 5.70153  Sterimol/L: 21.821 
 
 Surface and Volume Properties
  Accessible surface: 620.191  Positive charged surface: 407.455  Negative charged surface: 212.736  Volume: 311.875
  Hydrophobic surface: 453.534  Hydrophilic surface: 166.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.