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MMsINC code: MMs00844699

Type: Neutral
Formula: C₁₇H₁₆ClNO₃S

SMILES:

Clc1ccccc1C(=O)Nc1sc2c(CCCCC2)c1C(O)=O

InChI:

InChI=1/C17H16ClNO3S/c18-12-8-5-4-6-10(12)15(20)19-16-14(17(21)22)11-7-2-1-3-9-13(11)23-16/h4-6,8H,1-3,7,9H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1992 kcal/mol

Physical Properties
Molecular Weight: 349.838 g/mol	logS: -5.6276	SlogP: 4.62084	Reactive groups: 0

Topological Properties
Globularity: 0.0248668	Sterimol/B1: 2.95788	Sterimol/B2: 3.19067	Sterimol/B3: 4.33625
Sterimol/B4: 6.28187	Sterimol/L: 16.7746

Surface and Volume Properties
Accessible surface: 556.04	Positive charged surface: 298.64	Negative charged surface: 257.4	Volume: 304.125
Hydrophobic surface: 449.885	Hydrophilic surface: 106.155

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00844700
CHEMDIV-ZINC00227526