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PUBCHEM-ZINC05458437

 MMsINC code: MMs03275788
Type: Neutral
Formula: C14H21N3S
SMILES:   S\C(=N/N=C/C(Cc1ccc(cc1)C(C)C)C)\N
InChI:   InChI=1/C14H21N3S/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-16-17-14(15)18/h4-7,9-11H,8H2,1-3H3,(H3,15,17,18)/b16-9+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.409 g/mol  logS: -4.66495  SlogP: 3.21887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055713  Sterimol/B1: 2.49147  Sterimol/B2: 4.07618  Sterimol/B3: 4.39312
  Sterimol/B4: 4.61804  Sterimol/L: 17.6596 
 
 Surface and Volume Properties
  Accessible surface: 554.571  Positive charged surface: 355.42  Negative charged surface: 199.151  Volume: 275.25
  Hydrophobic surface: 336.187  Hydrophilic surface: 218.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.