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IFLAB-ZINC02699375

 MMsINC code: MMs01995733
Type: Neutral
Formula: C14H22N4O3S
SMILES:   S(CC(=O)NCCCO)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C14H22N4O3S/c1-11-9-12(18-4-7-21-8-5-18)17-14(16-11)22-10-13(20)15-3-2-6-19/h9,19H,2-8,10H2,1H3,(H,15,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.421 g/mol  logS: -2.92622  SlogP: 0.21232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172106  Sterimol/B1: 2.01489  Sterimol/B2: 2.60007  Sterimol/B3: 3.47201
  Sterimol/B4: 8.39241  Sterimol/L: 20.107 
 
 Surface and Volume Properties
  Accessible surface: 614.36  Positive charged surface: 473.047  Negative charged surface: 141.313  Volume: 304
  Hydrophobic surface: 426.692  Hydrophilic surface: 187.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.