MMsINC Database Search


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MMsINC code: MMs01390903

Type: Neutral
Formula: C₁₉H₂₀ClNO₄S

SMILES:

Clc1ccccc1COc1ccccc1C(=O)NC1(CCS(=O)(=O)C1)C

InChI:

InChI=1/C19H20ClNO4S/c1-19(10-11-26(23,24)13-19)21-18(22)15-7-3-5-9-17(15)25-12-14-6-2-4-8-16(14)20/h2-9H,10-13H2,1H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8564 kcal/mol

Physical Properties
Molecular Weight: 393.891 g/mol	logS: -4.87257	SlogP: 3.4924	Reactive groups: 0

Topological Properties
Globularity: 0.0736717	Sterimol/B1: 2.38059	Sterimol/B2: 3.64791	Sterimol/B3: 6.54257
Sterimol/B4: 8.4017	Sterimol/L: 16.0272

Surface and Volume Properties
Accessible surface: 621.145	Positive charged surface: 303.506	Negative charged surface: 317.639	Volume: 347.5
Hydrophobic surface: 516.151	Hydrophilic surface: 104.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.