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PUBCHEM-ZINC04675256

 MMsINC code: MMs03152363
Type: Neutral
Formula: C16H15N3OS2
SMILES:   S1\C(=C\c2n(ccc2)-c2ccc(N(C)C)cc2)\C(=O)NC1=S
InChI:   InChI=1/C16H15N3OS2/c1-18(2)11-5-7-12(8-6-11)19-9-3-4-13(19)10-14-15(20)17-16(21)22-14/h3-10H,1-2H3,(H,17,20,21)/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -4.58536  SlogP: 3.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189979  Sterimol/B1: 2.55063  Sterimol/B2: 3.84687  Sterimol/B3: 4.73544
  Sterimol/B4: 8.34509  Sterimol/L: 13.4638 
 
 Surface and Volume Properties
  Accessible surface: 536.077  Positive charged surface: 308.462  Negative charged surface: 227.615  Volume: 300.125
  Hydrophobic surface: 356.195  Hydrophilic surface: 179.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.