MMsINC Database Search


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MMsINC code: MMs02612749

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc3cc([nH]c3cc2)C(CC)(C)C)cc1

InChI:

InChI=1/C19H21ClN2O2S/c1-4-19(2,3)18-12-13-11-15(7-10-17(13)21-18)22-25(23,24)16-8-5-14(20)6-9-16/h5-12,21-22H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7371 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -5.50483	SlogP: 5.3097	Reactive groups: 0

Topological Properties
Globularity: 0.111488	Sterimol/B1: 3.08341	Sterimol/B2: 4.7418	Sterimol/B3: 4.80972
Sterimol/B4: 5.97715	Sterimol/L: 15.4576

Surface and Volume Properties
Accessible surface: 607.093	Positive charged surface: 309.042	Negative charged surface: 292.37	Volume: 342.375
Hydrophobic surface: 462.773	Hydrophilic surface: 144.32

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.