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ASINEX-ZINC02943700

 MMsINC code: MMs00281632
Type: Neutral
Formula: C10H15N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCC(C)C
InChI:   InChI=1/C10H15N3O2S/c1-7(2)3-4-11-8(14)9(15)13-10-12-5-6-16-10/h5-7H,3-4H2,1-2H3,(H,11,14)(H,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.315 g/mol  logS: -2.79033  SlogP: 1.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229816  Sterimol/B1: 2.48359  Sterimol/B2: 2.58155  Sterimol/B3: 3.4843
  Sterimol/B4: 4.66136  Sterimol/L: 16.8296 
 
 Surface and Volume Properties
  Accessible surface: 473.173  Positive charged surface: 307.166  Negative charged surface: 166.007  Volume: 224
  Hydrophobic surface: 300.764  Hydrophilic surface: 172.409
 
 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.