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CHEMBRIDGE-ZINC02985480

MMsINC code: MMs00745937

Type: Ionized
Formula: C₂₀H₂₁ClNO₃S-

SMILES:

Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C20H22ClNO3S/c1-20(2,3)11-8-9-13-15(10-11)26-18(16(13)19(24)25)22-17(23)12-6-4-5-7-14(12)21/h4-7,11H,8-10H2,1-3H3,(H,22,23)(H,24,25)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3934 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.911 g/mol	logS: -7.43371	SlogP: 4.16824	Reactive groups: 0

Topological Properties
Globularity: 0.0434085	Sterimol/B1: 2.98039	Sterimol/B2: 4.47771	Sterimol/B3: 4.91818
Sterimol/B4: 5.02935	Sterimol/L: 18.6901

Surface and Volume Properties
Accessible surface: 622.728	Positive charged surface: 329.77	Negative charged surface: 292.958	Volume: 357.375
Hydrophobic surface: 475.883	Hydrophilic surface: 146.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00745936
CHEMBRIDGE-ZINC02985480