MMsINC Database Search


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MMsINC code: MMs01337571

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S₂

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCCC1)C(=O)Nc1sc2c(CCC2)c1C#N

InChI:

InChI=1/C20H20ClN3O3S2/c21-16-8-7-13(11-18(16)29(26,27)24-9-2-1-3-10-24)19(25)23-20-15(12-22)14-5-4-6-17(14)28-20/h7-8,11H,1-6,9-10H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3518 kcal/mol

Physical Properties
Molecular Weight: 449.983 g/mol	logS: -5.6464	SlogP: 4.18872	Reactive groups: 0

Topological Properties
Globularity: 0.0308763	Sterimol/B1: 3.08209	Sterimol/B2: 3.59963	Sterimol/B3: 4.23566
Sterimol/B4: 6.70668	Sterimol/L: 19.9882

Surface and Volume Properties
Accessible surface: 666.828	Positive charged surface: 389.38	Negative charged surface: 277.448	Volume: 382.25
Hydrophobic surface: 517.085	Hydrophilic surface: 149.743

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.