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PUBCHEM-ZINC05980066

 MMsINC code: MMs03475413
Type: Neutral
Formula: C9H13N3O2S
SMILES:   S(C)(=[CH2])c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C9H13N3O2S/c1-4-14-8(13)6-5-11-9(15(2)3)12-7(6)10/h5H,2,4H2,1,3H3,(H2,10,11,12)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -2.50312  SlogP: 0.63409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555097  Sterimol/B1: 2.17053  Sterimol/B2: 3.24108  Sterimol/B3: 3.64303
  Sterimol/B4: 6.62228  Sterimol/L: 14.1946 
 
 Surface and Volume Properties
  Accessible surface: 450.908  Positive charged surface: 326.045  Negative charged surface: 124.863  Volume: 209.25
  Hydrophobic surface: 290.344  Hydrophilic surface: 160.564
 
 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.