MMsINC Database Search


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MMsINC code: MMs00444439

Type: Neutral
Formula: C₁₆H₁₈ClN₃O₃S₂

SMILES:

Clc1ccc(nc1)NC(=O)c1scc(S(=O)(=O)N2CCC(CC2)C)c1

InChI:

InChI=1/C16H18ClN3O3S2/c1-11-4-6-20(7-5-11)25(22,23)13-8-14(24-10-13)16(21)19-15-3-2-12(17)9-18-15/h2-3,8-11H,4-7H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8239 kcal/mol

Physical Properties
Molecular Weight: 399.923 g/mol	logS: -4.13188	SlogP: 3.4694	Reactive groups: 0

Topological Properties
Globularity: 0.0432433	Sterimol/B1: 2.4162	Sterimol/B2: 3.02171	Sterimol/B3: 5.22906
Sterimol/B4: 6.33476	Sterimol/L: 19.6267

Surface and Volume Properties
Accessible surface: 618.66	Positive charged surface: 330.608	Negative charged surface: 288.052	Volume: 338.75
Hydrophobic surface: 486.232	Hydrophilic surface: 132.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.