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MMsINC code: MMs00872992

Type: Neutral
Formula: C₂₂H₂₁NO₃S

SMILES:

s1c(CCC)c(C)c(C(O)=O)c1NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21NO3S/c1-3-7-18-14(2)19(22(25)26)21(27-18)23-20(24)17-12-10-16(11-13-17)15-8-5-4-6-9-15/h4-6,8-13H,3,7H2,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.986 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -6.90651	SlogP: 5.62649	Reactive groups: 0

Topological Properties
Globularity: 0.0128431	Sterimol/B1: 2.39458	Sterimol/B2: 2.47666	Sterimol/B3: 3.49332
Sterimol/B4: 7.62433	Sterimol/L: 20.9758

Surface and Volume Properties
Accessible surface: 659.081	Positive charged surface: 344.336	Negative charged surface: 303.674	Volume: 362.125
Hydrophobic surface: 519.157	Hydrophilic surface: 139.924

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

MMs00872993
CHEMDIV-ZINC02281509