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ASINEX-ZINC00114677

 MMsINC code: MMs00077044
Type: Neutral
Formula: C10H11N3O3S
SMILES:   S(CC(=O)N(C)C)c1oc(nn1)-c1occc1
InChI:   InChI=1/C10H11N3O3S/c1-13(2)8(14)6-17-10-12-11-9(16-10)7-4-3-5-15-7/h3-5H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.282 g/mol  logS: -4.60908  SlogP: 1.5099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00833235  Sterimol/B1: 2.37503  Sterimol/B2: 2.51353  Sterimol/B3: 3.19417
  Sterimol/B4: 4.0912  Sterimol/L: 16.827 
 
 Surface and Volume Properties
  Accessible surface: 469.538  Positive charged surface: 275.671  Negative charged surface: 193.866  Volume: 222.125
  Hydrophobic surface: 314.387  Hydrophilic surface: 155.151
 
 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.