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IFLAB-ZINC04305606

 MMsINC code: MMs02038520
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCc1ccccc1
InChI:   InChI=1/C23H23N3O2S/c27-22(24-15-17-7-2-1-3-8-17)23(28)25-16-20(21-11-6-14-29-21)26-13-12-18-9-4-5-10-19(18)26/h1-11,14,20H,12-13,15-16H2,(H,24,27)(H,25,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -5.18377  SlogP: 3.64637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489884  Sterimol/B1: 3.01932  Sterimol/B2: 4.34684  Sterimol/B3: 6.2139
  Sterimol/B4: 7.33211  Sterimol/L: 18.0042 
 
 Surface and Volume Properties
  Accessible surface: 688.172  Positive charged surface: 396.576  Negative charged surface: 291.596  Volume: 390.125
  Hydrophobic surface: 598.313  Hydrophilic surface: 89.859
 
 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.