MMsINC Database Search


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MMsINC code: MMs00882487

Type: Neutral
Formula: C₁₇H₁₈ClNO₂S₂

SMILES:

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

InChI:

InChI=1/C17H18ClNO2S2/c1-2-13-6-8-16(9-7-13)23(20,21)19-10-11-22-17(19)14-4-3-5-15(18)12-14/h3-9,12,17H,2,10-11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9096 kcal/mol

Physical Properties
Molecular Weight: 367.921 g/mol	logS: -5.81122	SlogP: 4.43417	Reactive groups: 0

Topological Properties
Globularity: 0.0988728	Sterimol/B1: 3.51819	Sterimol/B2: 4.21783	Sterimol/B3: 4.72668
Sterimol/B4: 6.67709	Sterimol/L: 16.2507

Surface and Volume Properties
Accessible surface: 578.438	Positive charged surface: 293.888	Negative charged surface: 284.55	Volume: 325.5
Hydrophobic surface: 472.095	Hydrophilic surface: 106.343

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.