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MMsINC code: MMs03067174

Type: Ionized
Formula: C₁₉H₁₈NO₂S-

SMILES:

S(C)c1ccc(cc1)-c1[nH]c2c(ccc(C)c2C)c1CC(=O)[O-]

InChI:

InChI=1/C19H19NO2S/c1-11-4-9-15-16(10-17(21)22)19(20-18(15)12(11)2)13-5-7-14(23-3)8-6-13/h4-9,20H,10H2,1-3H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.22 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -6.01707	SlogP: 3.46601	Reactive groups: 0

Topological Properties
Globularity: 0.0509791	Sterimol/B1: 3.44345	Sterimol/B2: 3.92002	Sterimol/B3: 3.95549
Sterimol/B4: 6.59952	Sterimol/L: 17.4145

Surface and Volume Properties
Accessible surface: 576.106	Positive charged surface: 296.587	Negative charged surface: 275.071	Volume: 316.625
Hydrophobic surface: 441.551	Hydrophilic surface: 134.555

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs03067173
PUBCHEM-ZINC03742189