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MMsINC code: MMs01757324

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

s1cc(-c2ccc(cc2)C)c(C(O)=O)c1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H17NO3S/c1-12-6-8-14(9-7-12)16-11-25-19(17(16)20(23)24)21-18(22)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8517 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -6.6635	SlogP: 4.98244	Reactive groups: 0

Topological Properties
Globularity: 0.0190852	Sterimol/B1: 3.07533	Sterimol/B2: 3.14205	Sterimol/B3: 3.96865
Sterimol/B4: 5.19894	Sterimol/L: 19.5195

Surface and Volume Properties
Accessible surface: 608.938	Positive charged surface: 311.647	Negative charged surface: 297.291	Volume: 331.625
Hydrophobic surface: 499.009	Hydrophilic surface: 109.929

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01757325
IBS-ZINC00708544