MMsINC Database Search


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MMsINC code: MMs00189733

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9016 kcal/mol

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

Topological Properties
Globularity: 0.119529	Sterimol/B1: 3.41341	Sterimol/B2: 4.13802	Sterimol/B3: 4.78317
Sterimol/B4: 6.45266	Sterimol/L: 15.0127

Surface and Volume Properties
Accessible surface: 549.583	Positive charged surface: 264.513	Negative charged surface: 285.07	Volume: 308.875
Hydrophobic surface: 466.806	Hydrophilic surface: 82.777

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.