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ASINEX-ZINC02260148

 MMsINC code: MMs00266533
Type: Neutral
Formula: C10H15N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCCCC
InChI:   InChI=1/C10H15N3O2S/c1-2-3-4-5-11-8(14)9(15)13-10-12-6-7-16-10/h6-7H,2-5H2,1H3,(H,11,14)(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -2.79033  SlogP: 1.388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122267  Sterimol/B1: 2.37615  Sterimol/B2: 2.37629  Sterimol/B3: 3.55495
  Sterimol/B4: 3.81611  Sterimol/L: 18.0494 
 
 Surface and Volume Properties
  Accessible surface: 482.161  Positive charged surface: 327.101  Negative charged surface: 155.06  Volume: 225.75
  Hydrophobic surface: 327.297  Hydrophilic surface: 154.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.