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PUBCHEM-ZINC06294303

 MMsINC code: MMs03662174
Type: Neutral
Formula: C16H21N3O2S2
SMILES:   s1cccc1CNC(=O)CSC=1NC(=O)C(CC)=C(N=1)CCC
InChI:   InChI=1/C16H21N3O2S2/c1-3-6-13-12(4-2)15(21)19-16(18-13)23-10-14(20)17-9-11-7-5-8-22-11/h5,7-8H,3-4,6,9-10H2,1-2H3,(H,17,20)(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.97043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.495 g/mol  logS: -5.0169  SlogP: 3.3139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437174  Sterimol/B1: 2.06661  Sterimol/B2: 2.59331  Sterimol/B3: 4.64105
  Sterimol/B4: 8.67655  Sterimol/L: 17.6652 
 
 Surface and Volume Properties
  Accessible surface: 628.967  Positive charged surface: 368.517  Negative charged surface: 260.449  Volume: 329
  Hydrophobic surface: 417.599  Hydrophilic surface: 211.368
 
 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.