MMsINC Database Search


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MMsINC code: MMs02643066

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1c2c(cccc2)c(S(=O)(=O)Nc2ccncc2)cc1

InChI:

InChI=1/C15H11ClN2O2S/c16-14-5-6-15(13-4-2-1-3-12(13)14)21(19,20)18-11-7-9-17-10-8-11/h1-10H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2177 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -4.40075	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.285961	Sterimol/B1: 2.53084	Sterimol/B2: 4.65802	Sterimol/B3: 4.78369
Sterimol/B4: 7.25598	Sterimol/L: 11.9892

Surface and Volume Properties
Accessible surface: 476.732	Positive charged surface: 242.234	Negative charged surface: 228.156	Volume: 267.625
Hydrophobic surface: 389.346	Hydrophilic surface: 87.386

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