MMsINC Database Search


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MMsINC code: MMs01670396

Type: Neutral
Formula: C₁₆H₁₉ClN₂O₃S₂

SMILES:

Clc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)N(CCCC)C)cc1

InChI:

InChI=1/C16H19ClN2O3S2/c1-3-4-11-19(2)16(20)12-5-7-13(8-6-12)18-24(21,22)15-10-9-14(17)23-15/h5-10,18H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9185 kcal/mol

Physical Properties
Molecular Weight: 386.924 g/mol	logS: -5.14162	SlogP: 4.0744	Reactive groups: 0

Topological Properties
Globularity: 0.0857202	Sterimol/B1: 3.10164	Sterimol/B2: 4.48296	Sterimol/B3: 5.20153
Sterimol/B4: 5.24644	Sterimol/L: 17.9005

Surface and Volume Properties
Accessible surface: 619.241	Positive charged surface: 326.422	Negative charged surface: 292.819	Volume: 333.5
Hydrophobic surface: 484.826	Hydrophilic surface: 134.415

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.