MMsINC Database Search


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MMsINC code: MMs02152142

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)Nc2[nH]nc(c2)-c2ccc(cc2)C(C)(C)C)cc1

InChI:

InChI=1/C19H20ClN3O2S/c1-19(2,3)14-6-4-13(5-7-14)17-12-18(22-21-17)23-26(24,25)16-10-8-15(20)9-11-16/h4-12H,1-3H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0106 kcal/mol

Physical Properties
Molecular Weight: 389.907 g/mol	logS: -6.94307	SlogP: 4.8284	Reactive groups: 0

Topological Properties
Globularity: 0.0878226	Sterimol/B1: 3.52463	Sterimol/B2: 3.76316	Sterimol/B3: 3.8591
Sterimol/B4: 7.35577	Sterimol/L: 16.4799

Surface and Volume Properties
Accessible surface: 631.185	Positive charged surface: 310.505	Negative charged surface: 320.68	Volume: 351.625
Hydrophobic surface: 451.751	Hydrophilic surface: 179.434

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.