MMsINC Database Search


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MMsINC code: MMs00189734

Type: Neutral
Formula: C₁₆H₁₆ClNO₂S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C16H16ClNO2S2/c1-12-5-7-15(8-6-12)22(19,20)18-9-10-21-16(18)13-3-2-4-14(17)11-13/h2-8,11,16H,9-10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7355 kcal/mol

Physical Properties
Molecular Weight: 353.894 g/mol	logS: -5.296	SlogP: 4.18022	Reactive groups: 0

Topological Properties
Globularity: 0.157739	Sterimol/B1: 3.57213	Sterimol/B2: 3.82247	Sterimol/B3: 4.89116
Sterimol/B4: 6.92602	Sterimol/L: 13.0256

Surface and Volume Properties
Accessible surface: 497.238	Positive charged surface: 261.875	Negative charged surface: 235.363	Volume: 302.75
Hydrophobic surface: 401.954	Hydrophilic surface: 95.284

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.