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PUBCHEM-ZINC01644800

 MMsINC code: MMs02817541
Type: Neutral
Formula: C10H15N3O2S
SMILES:   S(C)c1nc(N)c(cn1)COC(=O)CCC
InChI:   InChI=1/C10H15N3O2S/c1-3-4-8(14)15-6-7-5-12-10(16-2)13-9(7)11/h5H,3-4,6H2,1-2H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.84403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -3.0491  SlogP: 1.8904  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173302  Sterimol/B1: 2.3759  Sterimol/B2: 2.38161  Sterimol/B3: 3.18568
  Sterimol/B4: 6.28352  Sterimol/L: 15.9543 
 
 Surface and Volume Properties
  Accessible surface: 482.303  Positive charged surface: 328.229  Negative charged surface: 154.074  Volume: 229
  Hydrophobic surface: 282.228  Hydrophilic surface: 200.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.