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MMsINC code: MMs00509150

Type: Ionized
Formula: C₁₈H₁₅ClNO₄S-

SMILES:

Clc1ccccc1C1SCC(N1C(=O)c1cc(OC)ccc1)C(=O)[O-]

InChI:

InChI=1/C18H16ClNO4S/c1-24-12-6-4-5-11(9-12)16(21)20-15(18(22)23)10-25-17(20)13-7-2-3-8-14(13)19/h2-9,15,17H,10H2,1H3,(H,22,23)/p-1/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8829 kcal/mol

Physical Properties
Molecular Weight: 376.84 g/mol	logS: -5.25533	SlogP: 2.4504	Reactive groups: 0

Topological Properties
Globularity: 0.173057	Sterimol/B1: 3.18294	Sterimol/B2: 4.04191	Sterimol/B3: 5.9326
Sterimol/B4: 6.26354	Sterimol/L: 14.2763

Surface and Volume Properties
Accessible surface: 540.632	Positive charged surface: 286.517	Negative charged surface: 254.114	Volume: 329.25
Hydrophobic surface: 394.015	Hydrophilic surface: 146.617

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00509149
CHEMBLOCK-ZINC00729680