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CHEMSTAR-ZINC04525631

 MMsINC code: MMs01115032
Type: Neutral
Formula: C22H19NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(N(Cc3ccc(cc3)C)C1=O)cccc2
InChI:   InChI=1/C22H19NO3S/c1-15-8-10-16(11-9-15)14-23-18-6-3-2-5-17(18)22(26,21(23)25)13-19(24)20-7-4-12-27-20/h2-12,26H,13-14H2,1H3/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.464 g/mol  logS: -5.4305  SlogP: 4.64182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700206  Sterimol/B1: 2.82067  Sterimol/B2: 2.89836  Sterimol/B3: 4.96045
  Sterimol/B4: 8.6312  Sterimol/L: 17.94 
 
 Surface and Volume Properties
  Accessible surface: 623.909  Positive charged surface: 323.422  Negative charged surface: 300.487  Volume: 355
  Hydrophobic surface: 549.004  Hydrophilic surface: 74.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.