MMsINC Database Search


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MMsINC code: MMs00382437

Type: Neutral
Formula: C₂₀H₁₇NO₃S

SMILES:

s1c(c(-c2ccccc2)c(C(O)=O)c1NC(=O)CC)-c1ccccc1

InChI:

InChI=1/C20H17NO3S/c1-2-15(22)21-19-17(20(23)24)16(13-9-5-3-6-10-13)18(25-19)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5361 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -6.55207	SlogP: 5.1288	Reactive groups: 0

Topological Properties
Globularity: 0.0700001	Sterimol/B1: 3.17045	Sterimol/B2: 3.73623	Sterimol/B3: 4.99997
Sterimol/B4: 6.60755	Sterimol/L: 15.6333

Surface and Volume Properties
Accessible surface: 594.436	Positive charged surface: 346.29	Negative charged surface: 248.146	Volume: 329.75
Hydrophobic surface: 457.464	Hydrophilic surface: 136.972

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

MMs00382438
ASINEX-ZINC04852216