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PUBCHEM-ZINC06385695

 MMsINC code: MMs03699932
Type: Neutral
Formula: C11H13N3O3S2
SMILES:   S1C(C)C(=O)N=C1Nc1scc(n1)CC(OCC)=O
InChI:   InChI=1/C11H13N3O3S2/c1-3-17-8(15)4-7-5-18-10(12-7)14-11-13-9(16)6(2)19-11/h5-6H,3-4H2,1-2H3,(H,12,13,14,16)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.375 g/mol  logS: -3.98764  SlogP: 1.67847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0256015  Sterimol/B1: 3.0239  Sterimol/B2: 3.09894  Sterimol/B3: 3.35509
  Sterimol/B4: 5.66243  Sterimol/L: 17.6763 
 
 Surface and Volume Properties
  Accessible surface: 527.76  Positive charged surface: 318.589  Negative charged surface: 209.17  Volume: 253.75
  Hydrophobic surface: 301.264  Hydrophilic surface: 226.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.