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MMsINC code: MMs02149349

Type: Neutral
Formula: C₂₀H₁₇NO₃S₂

SMILES:

s1ccc(NC(=O)c2ccc(cc2)CSc2ccc(cc2)C)c1C(O)=O

InChI:

InChI=1/C20H17NO3S2/c1-13-2-8-16(9-3-13)26-12-14-4-6-15(7-5-14)19(22)21-17-10-11-25-18(17)20(23)24/h2-11H,12H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7604 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -6.39416	SlogP: 5.56572	Reactive groups: 0

Topological Properties
Globularity: 0.025691	Sterimol/B1: 3.22398	Sterimol/B2: 4.39789	Sterimol/B3: 4.93234
Sterimol/B4: 5.00188	Sterimol/L: 21.2277

Surface and Volume Properties
Accessible surface: 641.671	Positive charged surface: 314.681	Negative charged surface: 326.99	Volume: 346.5
Hydrophobic surface: 489.36	Hydrophilic surface: 152.311

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02149350
MAYBRIDGE-ZINC01030206