MMsINC Database Search


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MMsINC code: MMs02096550

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂S₂

SMILES:

Clc1ccc(cc1)-c1sc(CNS(=O)(=O)c2ccccc2)c(n1)C

InChI:

InChI=1/C17H15ClN2O2S2/c1-12-16(11-19-24(21,22)15-5-3-2-4-6-15)23-17(20-12)13-7-9-14(18)10-8-13/h2-10,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6718 kcal/mol

Physical Properties
Molecular Weight: 378.904 g/mol	logS: -5.74665	SlogP: 4.51682	Reactive groups: 0

Topological Properties
Globularity: 0.046562	Sterimol/B1: 2.25742	Sterimol/B2: 3.94378	Sterimol/B3: 4.33775
Sterimol/B4: 6.90474	Sterimol/L: 19.4137

Surface and Volume Properties
Accessible surface: 607.949	Positive charged surface: 271.422	Negative charged surface: 336.527	Volume: 328.875
Hydrophobic surface: 509.665	Hydrophilic surface: 98.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.