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NCID-ZINC01635799

 MMsINC code: MMs02279465
Type: Neutral
Formula: C23H21NO2S
SMILES:   S(Cc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)CC(N)C(O)=O
InChI:   InChI=1/C23H21NO2S/c1-14-16-7-4-5-9-18(16)20(12-27-13-21(24)23(25)26)19-11-10-15-6-2-3-8-17(15)22(14)19/h2-11,21H,12-13,24H2,1H3,(H,25,26)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=158.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.492 g/mol  logS: -8.14508  SlogP: 5.36612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621854  Sterimol/B1: 3.36551  Sterimol/B2: 3.60026  Sterimol/B3: 5.45509
  Sterimol/B4: 7.57161  Sterimol/L: 16.7149 
 
 Surface and Volume Properties
  Accessible surface: 625.174  Positive charged surface: 344.082  Negative charged surface: 254.567  Volume: 361.125
  Hydrophobic surface: 455.834  Hydrophilic surface: 169.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.