MMsINC Database Search


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MMsINC code: MMs02783247

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(ccc2C)C)cc1

InChI:

InChI=1/C19H21ClN2O3S/c1-13-5-6-14(2)17(12-13)21-19(23)18-4-3-11-22(18)26(24,25)16-9-7-15(20)8-10-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,21,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6014 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -5.21593	SlogP: 3.74864	Reactive groups: 0

Topological Properties
Globularity: 0.166235	Sterimol/B1: 2.3196	Sterimol/B2: 4.93622	Sterimol/B3: 6.23219
Sterimol/B4: 6.98034	Sterimol/L: 15.4804

Surface and Volume Properties
Accessible surface: 625.832	Positive charged surface: 332.963	Negative charged surface: 292.868	Volume: 352.375
Hydrophobic surface: 565.221	Hydrophilic surface: 60.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.