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NCID-ZINC01681357

 MMsINC code: MMs02315289
Type: Neutral
Formula: C11H19N3S
SMILES:   S(CCCC)c1nc(N(C)C)c(cn1)C
InChI:   InChI=1/C11H19N3S/c1-5-6-7-15-11-12-8-9(2)10(13-11)14(3)4/h8H,5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.36 g/mol  logS: -3.35422  SlogP: 2.74322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478266  Sterimol/B1: 3.50301  Sterimol/B2: 3.56067  Sterimol/B3: 3.58768
  Sterimol/B4: 4.98071  Sterimol/L: 15.0807 
 
 Surface and Volume Properties
  Accessible surface: 491.845  Positive charged surface: 391.777  Negative charged surface: 100.068  Volume: 238.25
  Hydrophobic surface: 415.194  Hydrophilic surface: 76.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.