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PUBCHEM-ZINC06520592

 MMsINC code: MMs03779040
Type: Neutral
Formula: C14H17N3O3S
SMILES:   S(C=1N(COCCO)C(=O)N=C(N)C=1C)c1ccccc1
InChI:   InChI=1/C14H17N3O3S/c1-10-12(15)16-14(19)17(9-20-8-7-18)13(10)21-11-5-3-2-4-6-11/h2-6,18H,7-9H2,1H3,(H2,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.374 g/mol  logS: -3.34087  SlogP: 1.7694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243458  Sterimol/B1: 2.09018  Sterimol/B2: 3.40265  Sterimol/B3: 6.32198
  Sterimol/B4: 7.95104  Sterimol/L: 13.5169 
 
 Surface and Volume Properties
  Accessible surface: 520.774  Positive charged surface: 328.035  Negative charged surface: 192.739  Volume: 279
  Hydrophobic surface: 317.056  Hydrophilic surface: 203.718
 
 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.