MMsINC Database Search


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MMsINC code: MMs02152265

Type: Neutral
Formula: C₁₉H₁₆ClNO₃S₃

SMILES:

Clc1ccc(S(=O)(=O)CCSc2ccccc2NC(=O)c2sccc2)cc1

InChI:

InChI=1/C19H16ClNO3S3/c20-14-7-9-15(10-8-14)27(23,24)13-12-26-17-5-2-1-4-16(17)21-19(22)18-6-3-11-25-18/h1-11H,12-13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9616 kcal/mol

Physical Properties
Molecular Weight: 437.992 g/mol	logS: -6.85226	SlogP: 5.2198	Reactive groups: 0

Topological Properties
Globularity: 0.0351062	Sterimol/B1: 2.83205	Sterimol/B2: 3.46094	Sterimol/B3: 3.77265
Sterimol/B4: 10.3296	Sterimol/L: 19.2123

Surface and Volume Properties
Accessible surface: 684.492	Positive charged surface: 276.365	Negative charged surface: 408.127	Volume: 368.375
Hydrophobic surface: 570.161	Hydrophilic surface: 114.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.