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CHEMDIV-ZINC04711505

 MMsINC code: MMs00943298
Type: Neutral
Formula: C17H23N3O2S
SMILES:   S1c2c(NC(=O)C1N1CCCCC1)cc(cc2)C(=O)NC(C)C
InChI:   InChI=1/C17H23N3O2S/c1-11(2)18-15(21)12-6-7-14-13(10-12)19-16(22)17(23-14)20-8-4-3-5-9-20/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H,18,21)(H,19,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.09053  SlogP: 2.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101658  Sterimol/B1: 2.61152  Sterimol/B2: 3.12677  Sterimol/B3: 5.70256
  Sterimol/B4: 6.36038  Sterimol/L: 16.3859 
 
 Surface and Volume Properties
  Accessible surface: 582.256  Positive charged surface: 388.478  Negative charged surface: 193.778  Volume: 319.875
  Hydrophobic surface: 416.467  Hydrophilic surface: 165.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.