MMsINC Database Search


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MMsINC code: MMs01726743

Type: Neutral
Formula: C₁₆H₁₀ClNO₂S

SMILES:

Clc1ccc(cc1)-c1nc(sc1C(O)=O)-c1ccccc1

InChI:

InChI=1/C16H10ClNO2S/c17-12-8-6-10(7-9-12)13-14(16(19)20)21-15(18-13)11-4-2-1-3-5-11/h1-9H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0901 kcal/mol

Physical Properties
Molecular Weight: 315.78 g/mol	logS: -6.19196	SlogP: 4.8287	Reactive groups: 0

Topological Properties
Globularity: 0.0279197	Sterimol/B1: 2.7991	Sterimol/B2: 3.04027	Sterimol/B3: 3.72098
Sterimol/B4: 6.71301	Sterimol/L: 15.9692

Surface and Volume Properties
Accessible surface: 521.201	Positive charged surface: 232.345	Negative charged surface: 288.856	Volume: 272
Hydrophobic surface: 427.759	Hydrophilic surface: 93.442

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01726744
FDA-ZINC03830836