MMsINC Database Search


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MMsINC code: MMs02766317

Type: Neutral
Formula: C₂₀H₁₉NO₃S

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)Cc1occc1

InChI:

InChI=1/C20H19NO3S/c1-23-18-10-8-17(9-11-18)21-20(22)16-6-4-15(5-7-16)13-25-14-19-3-2-12-24-19/h2-12H,13-14H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3376 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -5.89016	SlogP: 5.5067	Reactive groups: 0

Topological Properties
Globularity: 0.031411	Sterimol/B1: 3.60376	Sterimol/B2: 3.89916	Sterimol/B3: 4.30408
Sterimol/B4: 4.67824	Sterimol/L: 22.1368

Surface and Volume Properties
Accessible surface: 650.107	Positive charged surface: 381.631	Negative charged surface: 268.476	Volume: 338.5
Hydrophobic surface: 549.962	Hydrophilic surface: 100.145

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

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.