MMsINC Database Search


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MMsINC code: MMs02331418

Type: Neutral
Formula: C₂₁H₁₇ClO₂S

SMILES:

ClC(S(=O)(=O)\C(=C\c1ccccc1)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17ClO2S/c22-21(19-14-8-3-9-15-19)25(23,24)20(18-12-6-2-7-13-18)16-17-10-4-1-5-11-17/h1-16,21H/b20-16+/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.596 kcal/mol

Physical Properties
Molecular Weight: 368.884 g/mol	logS: -6.22279	SlogP: 5.6326	Reactive groups: 0

Topological Properties
Globularity: 0.0777558	Sterimol/B1: 3.418	Sterimol/B2: 3.65105	Sterimol/B3: 4.34246
Sterimol/B4: 6.85218	Sterimol/L: 16.8662

Surface and Volume Properties
Accessible surface: 580.529	Positive charged surface: 280.468	Negative charged surface: 300.061	Volume: 340.375
Hydrophobic surface: 497.533	Hydrophilic surface: 82.996

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.