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PUBCHEM-ZINC06226004

 MMsINC code: MMs03621050
Type: Neutral
Formula: C18H19N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)c1[nH]ccc1)N(CC)C2=O
InChI:   InChI=1/C18H19N3O2S2/c1-2-21-17(23)15-11-6-3-4-8-14(11)25-16(15)20-18(21)24-10-13(22)12-7-5-9-19-12/h5,7,9,19H,2-4,6,8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.501 g/mol  logS: -5.20972  SlogP: 4.03424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224586  Sterimol/B1: 2.10127  Sterimol/B2: 2.54983  Sterimol/B3: 3.88427
  Sterimol/B4: 9.30555  Sterimol/L: 18.1 
 
 Surface and Volume Properties
  Accessible surface: 609.591  Positive charged surface: 374.958  Negative charged surface: 234.633  Volume: 336.125
  Hydrophobic surface: 452.769  Hydrophilic surface: 156.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.