MMsINC Database Search


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MMsINC code: MMs01661896

Type: Neutral
Formula: C₁₇H₂₀ClN₃O₂S₂

SMILES:

Clc1cc(NC(=S)Nc2cc(S(=O)(=O)N(C)C)c(cc2)C)ccc1C

InChI:

InChI=1/C17H20ClN3O2S2/c1-11-5-7-13(9-15(11)18)19-17(24)20-14-8-6-12(2)16(10-14)25(22,23)21(3)4/h5-10H,1-4H3,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.04 kcal/mol

Physical Properties
Molecular Weight: 397.951 g/mol	logS: -5.43748	SlogP: 4.01604	Reactive groups: 0

Topological Properties
Globularity: 0.0791636	Sterimol/B1: 3.75265	Sterimol/B2: 4.25069	Sterimol/B3: 5.19755
Sterimol/B4: 5.46914	Sterimol/L: 17.3943

Surface and Volume Properties
Accessible surface: 620.446	Positive charged surface: 355.285	Negative charged surface: 265.161	Volume: 348.5
Hydrophobic surface: 489.047	Hydrophilic surface: 131.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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.