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PUBCHEM-ZINC06884379

 MMsINC code: MMs03888699
Type: Neutral
Formula: C10H16N2S
SMILES:   s1ccnc1NC(C(C)C)CC=C
InChI:   InChI=1/C10H16N2S/c1-4-5-9(8(2)3)12-10-11-6-7-13-10/h4,6-9H,1,5H2,2-3H3,(H,11,12)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.318 g/mol  logS: -2.07506  SlogP: 3.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210909  Sterimol/B1: 2.5158  Sterimol/B2: 2.52195  Sterimol/B3: 4.49873
  Sterimol/B4: 7.75427  Sterimol/L: 10.7896 
 
 Surface and Volume Properties
  Accessible surface: 418.417  Positive charged surface: 257.514  Negative charged surface: 160.903  Volume: 207.875
  Hydrophobic surface: 303.511  Hydrophilic surface: 114.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.