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PUBCHEM-ZINC01291696

 MMsINC code: MMs02795578
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1ccc(C)c1C1n2ncnc2NC(C)=C1C(OC1CCCCC1)=O
InChI:   InChI=1/C18H22N4O2S/c1-11-8-9-25-16(11)15-14(12(2)21-18-19-10-20-22(15)18)17(23)24-13-6-4-3-5-7-13/h8-10,13,15H,3-7H2,1-2H3,(H,19,20,21)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.6271  SlogP: 3.90832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126134  Sterimol/B1: 2.53016  Sterimol/B2: 2.74538  Sterimol/B3: 6.14743
  Sterimol/B4: 8.75211  Sterimol/L: 15.8943 
 
 Surface and Volume Properties
  Accessible surface: 570.257  Positive charged surface: 368.915  Negative charged surface: 201.342  Volume: 336.25
  Hydrophobic surface: 443.262  Hydrophilic surface: 126.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.