MMsINC Database Search


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MMsINC code: MMs02880913

Type: Ionized
Formula: C₁₉H₂₃O₂S-

SMILES:

s1c(C(C)(C)C)c(-c2ccccc2)c(C(=O)[O-])c1C(C)(C)C

InChI:

InChI=1/C19H24O2S/c1-18(2,3)15-13(12-10-8-7-9-11-12)14(17(20)21)16(22-15)19(4,5)6/h7-11H,1-6H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6903 kcal/mol

Physical Properties
Molecular Weight: 315.457 g/mol	logS: -5.53226	SlogP: 4.3736	Reactive groups: 0

Topological Properties
Globularity: 0.167887	Sterimol/B1: 2.67902	Sterimol/B2: 3.99352	Sterimol/B3: 4.58755
Sterimol/B4: 6.44143	Sterimol/L: 13.1205

Surface and Volume Properties
Accessible surface: 537.122	Positive charged surface: 330.041	Negative charged surface: 207.081	Volume: 325.625
Hydrophobic surface: 397.861	Hydrophilic surface: 139.261

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs02880912
PUBCHEM-ZINC02172977