MMsINC Database Search


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MMsINC code: MMs00863940

Type: Neutral
Formula: C₁₆H₁₆ClNO₂S₂

SMILES:

Clc1cc(ccc1)C1SCCN1S(=O)(=O)c1cc(ccc1)C

InChI:

InChI=1/C16H16ClNO2S2/c1-12-4-2-7-15(10-12)22(19,20)18-8-9-21-16(18)13-5-3-6-14(17)11-13/h2-7,10-11,16H,8-9H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.71 kcal/mol

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

Topological Properties
Globularity: 0.125554	Sterimol/B1: 4.18357	Sterimol/B2: 4.92757	Sterimol/B3: 4.96098
Sterimol/B4: 5.14482	Sterimol/L: 14.9542

Surface and Volume Properties
Accessible surface: 552.886	Positive charged surface: 265.73	Negative charged surface: 287.156	Volume: 308.875
Hydrophobic surface: 469.055	Hydrophilic surface: 83.831

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.