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IFLAB-ZINC04087944

 MMsINC code: MMs02015386
Type: Neutral
Formula: C19H24N4O2S2
SMILES:   s1c(nnc1SCC(=O)N1CCCCCC1)NC(=O)CCc1ccccc1
InChI:   InChI=1/C19H24N4O2S2/c24-16(11-10-15-8-4-3-5-9-15)20-18-21-22-19(27-18)26-14-17(25)23-12-6-1-2-7-13-23/h3-5,8-9H,1-2,6-7,10-14H2,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.559 g/mol  logS: -5.88211  SlogP: 3.60407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253648  Sterimol/B1: 3.44715  Sterimol/B2: 3.66204  Sterimol/B3: 3.75579
  Sterimol/B4: 6.02182  Sterimol/L: 22.8043 
 
 Surface and Volume Properties
  Accessible surface: 696.68  Positive charged surface: 420.23  Negative charged surface: 276.449  Volume: 376.625
  Hydrophobic surface: 534.517  Hydrophilic surface: 162.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.