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IFLAB-ZINC04305760

 MMsINC code: MMs02038569
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCC(C)C
InChI:   InChI=1/C20H25N3O2S/c1-14(2)12-21-19(24)20(25)22-13-17(18-8-5-11-26-18)23-10-9-15-6-3-4-7-16(15)23/h3-8,11,14,17H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -4.14662  SlogP: 2.83577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604747  Sterimol/B1: 3.28493  Sterimol/B2: 4.32136  Sterimol/B3: 5.18025
  Sterimol/B4: 8.36473  Sterimol/L: 16.6749 
 
 Surface and Volume Properties
  Accessible surface: 650.447  Positive charged surface: 406.452  Negative charged surface: 243.995  Volume: 360.75
  Hydrophobic surface: 529.52  Hydrophilic surface: 120.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.