MMsINC Database Search


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MMsINC code: MMs01625733

Type: Neutral
Formula: C₁₉H₁₇NO₂S

SMILES:

s1cccc1C(NC(=O)c1cc(Oc2ccccc2)ccc1)C

InChI:

InChI=1/C19H17NO2S/c1-14(18-11-6-12-23-18)20-19(21)15-7-5-10-17(13-15)22-16-8-3-2-4-9-16/h2-14H,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8406 kcal/mol

Physical Properties
Molecular Weight: 323.416 g/mol	logS: -5.2155	SlogP: 5.1269	Reactive groups: 0

Topological Properties
Globularity: 0.0496534	Sterimol/B1: 2.23271	Sterimol/B2: 2.58545	Sterimol/B3: 4.27151
Sterimol/B4: 7.3953	Sterimol/L: 17.9596

Surface and Volume Properties
Accessible surface: 586.714	Positive charged surface: 300.143	Negative charged surface: 286.572	Volume: 311.75
Hydrophobic surface: 534.515	Hydrophilic surface: 52.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.