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IFLAB-ZINC04317041

 MMsINC code: MMs02040238
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(CC(=O)NCc1occc1)C1=NC(=O)NC2=C1CCCC2
InChI:   InChI=1/C15H17N3O3S/c19-13(16-8-10-4-3-7-21-10)9-22-14-11-5-1-2-6-12(11)17-15(20)18-14/h3-4,7H,1-2,5-6,8-9H2,(H,16,19)(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -4.34454  SlogP: 2.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024138  Sterimol/B1: 2.96831  Sterimol/B2: 3.48986  Sterimol/B3: 4.78534
  Sterimol/B4: 4.82686  Sterimol/L: 18.2473 
 
 Surface and Volume Properties
  Accessible surface: 570.802  Positive charged surface: 346.878  Negative charged surface: 223.924  Volume: 287.875
  Hydrophobic surface: 384.226  Hydrophilic surface: 186.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.