MMsINC Database Search


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MMsINC code: MMs03215841

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1cc(C)c(N(S(=O)(=O)C)Cc2cccnc2)cc1

InChI:

InChI=1/C14H15ClN2O2S/c1-11-8-13(15)5-6-14(11)17(20(2,18)19)10-12-4-3-7-16-9-12/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7015 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -2.70296	SlogP: 3.27602	Reactive groups: 0

Topological Properties
Globularity: 0.204688	Sterimol/B1: 2.5261	Sterimol/B2: 4.21699	Sterimol/B3: 5.061
Sterimol/B4: 7.11799	Sterimol/L: 12.5782

Surface and Volume Properties
Accessible surface: 479.826	Positive charged surface: 259.938	Negative charged surface: 219.888	Volume: 275.125
Hydrophobic surface: 414.702	Hydrophilic surface: 65.124

Pharmacophoric Properties
Hydrogen bond donors: 0	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.