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CHEMDIV-ZINC06802513

 MMsINC code: MMs01029581
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S1CC(=O)N(c2cccnc12)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C17H23N3O2S/c1-11-5-3-6-13(12(11)2)19-15(21)9-20-14-7-4-8-18-17(14)23-10-16(20)22/h4,7-8,11-13H,3,5-6,9-10H2,1-2H3,(H,19,21)/t11-,12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.06504  SlogP: 2.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084007  Sterimol/B1: 3.84872  Sterimol/B2: 3.84876  Sterimol/B3: 3.94913
  Sterimol/B4: 5.97276  Sterimol/L: 15.9376 
 
 Surface and Volume Properties
  Accessible surface: 561.973  Positive charged surface: 378.303  Negative charged surface: 183.67  Volume: 317.5
  Hydrophobic surface: 393.112  Hydrophilic surface: 168.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.