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MMsINC code: MMs01119627

Type: Neutral
Formula: C₂₁H₁₇NO₄S

SMILES:

S1CC(NC1c1ccc(OC(=O)c2c3c(ccc2)cccc3)cc1)C(O)=O

InChI:

InChI=1/C21H17NO4S/c23-20(24)18-12-27-19(22-18)14-8-10-15(11-9-14)26-21(25)17-7-3-5-13-4-1-2-6-16(13)17/h1-11,18-19,22H,12H2,(H,23,24)/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.613 kcal/mol

Physical Properties
Molecular Weight: 379.436 g/mol	logS: -6.13461	SlogP: 3.9427	Reactive groups: 0

Topological Properties
Globularity: 0.0380536	Sterimol/B1: 2.90417	Sterimol/B2: 3.13219	Sterimol/B3: 4.66395
Sterimol/B4: 7.1422	Sterimol/L: 19.7558

Surface and Volume Properties
Accessible surface: 640.555	Positive charged surface: 345.138	Negative charged surface: 283.196	Volume: 345.625
Hydrophobic surface: 468.619	Hydrophilic surface: 171.936

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01119628
CHEMSTAR-ZINC04556448