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PUBCHEM-ZINC00478615

 MMsINC code: MMs02688918
Type: Neutral
Formula: C14H17N5O2S
SMILES:   s1c2c(ncnc2NCC(O)CO)c2c1nccc2N(C)C
InChI:   InChI=1/C14H17N5O2S/c1-19(2)9-3-4-15-14-10(9)11-12(22-14)13(18-7-17-11)16-5-8(21)6-20/h3-4,7-8,20-21H,5-6H2,1-2H3,(H,16,17,18)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.389 g/mol  logS: -2.74006  SlogP: 1.0706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360384  Sterimol/B1: 2.3934  Sterimol/B2: 3.50501  Sterimol/B3: 4.75488
  Sterimol/B4: 6.28676  Sterimol/L: 16.7818 
 
 Surface and Volume Properties
  Accessible surface: 553.136  Positive charged surface: 435.162  Negative charged surface: 114.317  Volume: 286.75
  Hydrophobic surface: 361.762  Hydrophilic surface: 191.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.