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CHEMDIV-ZINC06818146

 MMsINC code: MMs01041676
Type: Neutral
Formula: C13H13N5O2S
SMILES:   S1c2n(N=C1NC(=O)c1cc(OCC)ccc1)c(nn2)C
InChI:   InChI=1/C13H13N5O2S/c1-3-20-10-6-4-5-9(7-10)11(19)14-12-17-18-8(2)15-16-13(18)21-12/h4-7H,3H2,1-2H3,(H,14,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.346 g/mol  logS: -4.01397  SlogP: 1.64002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00585233  Sterimol/B1: 2.37613  Sterimol/B2: 2.51395  Sterimol/B3: 3.15219
  Sterimol/B4: 5.8063  Sterimol/L: 18.9261 
 
 Surface and Volume Properties
  Accessible surface: 538.166  Positive charged surface: 300.283  Negative charged surface: 237.883  Volume: 265.75
  Hydrophobic surface: 367.842  Hydrophilic surface: 170.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.