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IFLAB-ZINC04305813

 MMsINC code: MMs02038598
Type: Neutral
Formula: C23H23N3O3S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C23H23N3O3S/c1-29-18-8-4-7-17(14-18)25-23(28)22(27)24-15-20(21-10-5-13-30-21)26-12-11-16-6-2-3-9-19(16)26/h2-10,13-14,20H,11-12,15H2,1H3,(H,24,27)(H,25,28)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=208.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.29011  SlogP: 3.71087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833708  Sterimol/B1: 2.49065  Sterimol/B2: 3.30146  Sterimol/B3: 5.90266
  Sterimol/B4: 6.61147  Sterimol/L: 18.1946 
 
 Surface and Volume Properties
  Accessible surface: 685.106  Positive charged surface: 439.677  Negative charged surface: 245.429  Volume: 394.5
  Hydrophobic surface: 573.555  Hydrophilic surface: 111.551
 
 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.