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CHEMDIV-ZINC04911508

 MMsINC code: MMs00964888
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(C)c1cc(Nc2nc3c(cccc3)c(c2)C(=O)NCCCC)ccc1
InChI:   InChI=1/C21H23N3OS/c1-3-4-12-22-21(25)18-14-20(24-19-11-6-5-10-17(18)19)23-15-8-7-9-16(13-15)26-2/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,25)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.11673  SlogP: 5.2302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233628  Sterimol/B1: 3.01067  Sterimol/B2: 3.25155  Sterimol/B3: 3.48991
  Sterimol/B4: 9.26605  Sterimol/L: 20.0937 
 
 Surface and Volume Properties
  Accessible surface: 656.472  Positive charged surface: 402.3  Negative charged surface: 248.681  Volume: 362
  Hydrophobic surface: 524.866  Hydrophilic surface: 131.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.