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IFLAB-ZINC04941596

 MMsINC code: MMs02068761
Type: Neutral
Formula: C18H22N4O3S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCCOCC)C1
InChI:   InChI=1/C18H22N4O3S/c1-2-25-10-6-9-19-17(23)18(24)20-16-14-11-26-12-15(14)21-22(16)13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,19,23)(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.465 g/mol  logS: -4.13709  SlogP: 2.6332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258546  Sterimol/B1: 2.84412  Sterimol/B2: 3.64228  Sterimol/B3: 6.58358
  Sterimol/B4: 6.6197  Sterimol/L: 19.417 
 
 Surface and Volume Properties
  Accessible surface: 672.717  Positive charged surface: 441.662  Negative charged surface: 231.055  Volume: 348
  Hydrophobic surface: 488.771  Hydrophilic surface: 183.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.