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CHEMDIV-ZINC05838911

MMsINC code: MMs00997556

Type: Neutral
Formula: C₂₀H₂₂ClNO₃S

SMILES:

Clc1ccc(cc1)C(=O)Nc1sc2CC(CCc2c1C(O)=O)C(C)(C)C

InChI:

InChI=1/C20H22ClNO3S/c1-20(2,3)12-6-9-14-15(10-12)26-18(16(14)19(24)25)22-17(23)11-4-7-13(21)8-5-11/h4-5,7-8,12H,6,9-10H2,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.891 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.919 g/mol	logS: -7.17326	SlogP: 5.50294	Reactive groups: 0

Topological Properties
Globularity: 0.0303706	Sterimol/B1: 3.0001	Sterimol/B2: 3.96317	Sterimol/B3: 4.77678
Sterimol/B4: 5.14804	Sterimol/L: 19.9169

Surface and Volume Properties
Accessible surface: 628.007	Positive charged surface: 323.684	Negative charged surface: 304.323	Volume: 358.25
Hydrophobic surface: 458.625	Hydrophilic surface: 169.382

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00997557
CHEMDIV-ZINC05838911