MMsINC Database Search


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MMsINC code: MMs02686532

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂S

SMILES:

Clc1c2c(cccc2)c(S(=O)(=O)Nc2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4455 kcal/mol

Physical Properties
Molecular Weight: 318.784 g/mol	logS: -4.71201	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.241062	Sterimol/B1: 2.56344	Sterimol/B2: 3.14404	Sterimol/B3: 5.14305
Sterimol/B4: 7.36503	Sterimol/L: 11.8855

Surface and Volume Properties
Accessible surface: 493.793	Positive charged surface: 225.809	Negative charged surface: 259.355	Volume: 267.75
Hydrophobic surface: 413.854	Hydrophilic surface: 79.939

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.