MMsINC Database Search


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MMsINC code: MMs00311627

Type: Neutral
Formula: C₁₇H₁₂ClNO₄S

SMILES:

Clc1ccc(N2C(=O)C(Sc3ccccc3C(O)=O)CC2=O)cc1

InChI:

InChI=1/C17H12ClNO4S/c18-10-5-7-11(8-6-10)19-15(20)9-14(16(19)21)24-13-4-2-1-3-12(13)17(22)23/h1-8,14H,9H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.703 kcal/mol

Physical Properties
Molecular Weight: 361.805 g/mol	logS: -5.41848	SlogP: 3.4624	Reactive groups: 0

Topological Properties
Globularity: 0.14461	Sterimol/B1: 2.72365	Sterimol/B2: 2.92443	Sterimol/B3: 5.39314
Sterimol/B4: 7.00366	Sterimol/L: 15.6096

Surface and Volume Properties
Accessible surface: 559.819	Positive charged surface: 263.764	Negative charged surface: 296.056	Volume: 300.375
Hydrophobic surface: 396.066	Hydrophilic surface: 163.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00311628
ASINEX-ZINC04158696