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MAYBRIDGE-ZINC04390605

 MMsINC code: MMs02174215
Type: Neutral
Formula: C17H28N2OS
SMILES:   S(Cc1c(cc(cc1C)C)C)CCNC(=O)NC(C)(C)C
InChI:   InChI=1/C17H28N2OS/c1-12-9-13(2)15(14(3)10-12)11-21-8-7-18-16(20)19-17(4,5)6/h9-10H,7-8,11H2,1-6H3,(H2,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.49 g/mol  logS: -4.7675  SlogP: 4.20916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0409298  Sterimol/B1: 2.10387  Sterimol/B2: 4.47065  Sterimol/B3: 4.74605
  Sterimol/B4: 4.74738  Sterimol/L: 19.9546 
 
 Surface and Volume Properties
  Accessible surface: 623.311  Positive charged surface: 431.127  Negative charged surface: 192.184  Volume: 326.375
  Hydrophobic surface: 495.365  Hydrophilic surface: 127.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.