MMsINC Database Search


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MMsINC code: MMs02097158

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₃O₂S

SMILES:

Clc1ccc(cc1)-c1nc(ncc1S(=O)(=O)c1ccc(Cl)cc1)N

InChI:

InChI=1/C16H11Cl2N3O2S/c17-11-3-1-10(2-4-11)15-14(9-20-16(19)21-15)24(22,23)13-7-5-12(18)6-8-13/h1-9H,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0358 kcal/mol

Physical Properties
Molecular Weight: 380.255 g/mol	logS: -6.43867	SlogP: 3.8654	Reactive groups: 0

Topological Properties
Globularity: 0.131092	Sterimol/B1: 4.12007	Sterimol/B2: 4.25682	Sterimol/B3: 5.9944
Sterimol/B4: 7.19536	Sterimol/L: 13.8352

Surface and Volume Properties
Accessible surface: 551.739	Positive charged surface: 227.772	Negative charged surface: 322.127	Volume: 303.625
Hydrophobic surface: 397.103	Hydrophilic surface: 154.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.