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ANALYTICONDISCOVERY-ZINC04200852

 MMsINC code: MMs00029594
Type: Neutral
Formula: C19H27N5O4S2
SMILES:   s1cccc1CC(NC(=O)C1N(CC(NC(=O)NCC=C)C1)C(=O)CSC)C(=O)N
InChI:   InChI=1/C19H27N5O4S2/c1-3-6-21-19(28)22-12-8-15(24(10-12)16(25)11-29-2)18(27)23-14(17(20)26)9-13-5-4-7-30-13/h3-5,7,12,14-15H,1,6,8-11H2,2H3,(H2,20,26)(H,23,27)(H2,21,22,28)/t12-,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.588 g/mol  logS: -3.5968  SlogP: 0.07837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0933977  Sterimol/B1: 2.38466  Sterimol/B2: 3.40859  Sterimol/B3: 6.04979
  Sterimol/B4: 11.9435  Sterimol/L: 19.6976 
 
 Surface and Volume Properties
  Accessible surface: 761.24  Positive charged surface: 460.652  Negative charged surface: 300.587  Volume: 415
  Hydrophobic surface: 467.247  Hydrophilic surface: 293.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.