MMsINC Database Search


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MMsINC code: MMs00649352

Type: Ionized
Formula: C₁₈H₁₁ClNO₃S-

SMILES:

Clc1ccccc1C(=O)Nc1sc(cc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C18H12ClNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-13(18(22)23)10-15(24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4359 kcal/mol

Physical Properties
Molecular Weight: 356.809 g/mol	logS: -6.6792	SlogP: 3.6843	Reactive groups: 0

Topological Properties
Globularity: 0.0345762	Sterimol/B1: 2.77597	Sterimol/B2: 3.83843	Sterimol/B3: 3.92616
Sterimol/B4: 6.50631	Sterimol/L: 17.8502

Surface and Volume Properties
Accessible surface: 579.051	Positive charged surface: 241.475	Negative charged surface: 337.577	Volume: 309.875
Hydrophobic surface: 466.384	Hydrophilic surface: 112.667

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00649351
CHEMBRIDGE-ZINC00978497