MMsINC Database Search


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MMsINC code: MMs02738868

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

s1c(-c2ccccc2)c(Cc2ccccc2)c(C(O)=O)c1NC(=O)C

InChI:

InChI=1/C20H17NO3S/c1-13(22)21-19-17(20(23)24)16(12-14-8-4-2-5-9-14)18(25-19)15-10-6-3-7-11-15/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)=89.9137 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -5.72685	SlogP: 4.66247	Reactive groups: 0

Topological Properties
Globularity: 0.178245	Sterimol/B1: 2.9073	Sterimol/B2: 3.89637	Sterimol/B3: 5.17947
Sterimol/B4: 7.56733	Sterimol/L: 14.1784

Surface and Volume Properties
Accessible surface: 574.796	Positive charged surface: 311.858	Negative charged surface: 262.937	Volume: 328.25
Hydrophobic surface: 458.423	Hydrophilic surface: 116.373

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

MMs02738869
PUBCHEM-ZINC00823390