MMsINC Database Search


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MMsINC code: MMs03440289

Type: Neutral
Formula: C₂₀H₁₇NO₂S

SMILES:

[SH](O)(=O)(Nc1c2c(ccc1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO2S/c22-24(23,18-13-12-15-6-1-2-8-17(15)14-18)21-20-11-5-9-16-7-3-4-10-19(16)20/h1-14,24H,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=296.973 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -7.17891	SlogP: 4.303	Reactive groups: 0

Topological Properties
Globularity: 0.0302281	Sterimol/B1: 2.51279	Sterimol/B2: 3.69255	Sterimol/B3: 4.00963
Sterimol/B4: 5.14035	Sterimol/L: 17.8843

Surface and Volume Properties
Accessible surface: 570.339	Positive charged surface: 268.352	Negative charged surface: 280.571	Volume: 313.375
Hydrophobic surface: 506.298	Hydrophilic surface: 64.041

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.