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PUBCHEM-ZINC05845974

 MMsINC code: MMs03413595
Type: Neutral
Formula: C14H17N3OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)Cc1cccnc1
InChI:   InChI=1/C14H17N3OS/c1-3-10(2)19-14-16-12(8-13(18)17-14)7-11-5-4-6-15-9-11/h4-6,8-10H,3,7H2,1-2H3,(H,16,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -3.44066  SlogP: 2.52547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168327  Sterimol/B1: 2.16777  Sterimol/B2: 3.90297  Sterimol/B3: 5.13951
  Sterimol/B4: 7.39025  Sterimol/L: 12.7972 
 
 Surface and Volume Properties
  Accessible surface: 499.072  Positive charged surface: 329.345  Negative charged surface: 169.727  Volume: 266.375
  Hydrophobic surface: 333.299  Hydrophilic surface: 165.773
 
 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.