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ASINEX-ZINC00386039

 MMsINC code: MMs00128015
Type: Neutral
Formula: C11H13N3O3S
SMILES:   S(CCC(=O)N(C)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C11H13N3O3S/c1-14(2)9(15)5-7-18-11-13-12-10(17-11)8-4-3-6-16-8/h3-4,6H,5,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -4.491  SlogP: 1.9  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00862254  Sterimol/B1: 2.34535  Sterimol/B2: 2.51262  Sterimol/B3: 2.51308
  Sterimol/B4: 4.94339  Sterimol/L: 17.9138 
 
 Surface and Volume Properties
  Accessible surface: 505.606  Positive charged surface: 309.019  Negative charged surface: 196.588  Volume: 240.625
  Hydrophobic surface: 347.619  Hydrophilic surface: 157.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.