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IBS-ZINC01005863

 MMsINC code: MMs01760163
Type: Neutral
Formula: C15H18N4O2S2
SMILES:   s1c(nnc1SCC(=O)N(C)C)NC(=O)CCc1ccccc1
InChI:   InChI=1/C15H18N4O2S2/c1-19(2)13(21)10-22-15-18-17-14(23-15)16-12(20)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,16,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.467 g/mol  logS: -4.92619  SlogP: 2.28967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218531  Sterimol/B1: 3.61753  Sterimol/B2: 3.618  Sterimol/B3: 3.72347
  Sterimol/B4: 5.40723  Sterimol/L: 21.7703 
 
 Surface and Volume Properties
  Accessible surface: 630.782  Positive charged surface: 384.773  Negative charged surface: 246.008  Volume: 318.125
  Hydrophobic surface: 458.997  Hydrophilic surface: 171.785
 
 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.