MMsINC Database Search


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MMsINC code: MMs02058736

Type: Neutral
Formula: C₁₉H₁₆ClNO₃S₂

SMILES:

Clc1ccc(S(=O)(=O)C(CNC(=O)c2ccccc2)c2sccc2)cc1

InChI:

InChI=1/C19H16ClNO3S2/c20-15-8-10-16(11-9-15)26(23,24)18(17-7-4-12-25-17)13-21-19(22)14-5-2-1-3-6-14/h1-12,18H,13H2,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8936 kcal/mol

Physical Properties
Molecular Weight: 405.926 g/mol	logS: -5.7749	SlogP: 4.442	Reactive groups: 0

Topological Properties
Globularity: 0.0516536	Sterimol/B1: 3.66712	Sterimol/B2: 4.09146	Sterimol/B3: 4.10989
Sterimol/B4: 6.61817	Sterimol/L: 17.3737

Surface and Volume Properties
Accessible surface: 616.781	Positive charged surface: 268.651	Negative charged surface: 348.131	Volume: 350.625
Hydrophobic surface: 537.901	Hydrophilic surface: 78.88

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.