MMsINC Database Search


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MMsINC code: MMs01285878

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₃S₂

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)cc(Cl)cc2

InChI:

InChI=1/C20H18Cl2N2O3S2/c21-13-4-9-16-17(12-13)28-19(18(16)22)20(25)23-14-5-7-15(8-6-14)29(26,27)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0974 kcal/mol

Physical Properties
Molecular Weight: 469.413 g/mol	logS: -7.14451	SlogP: 5.635	Reactive groups: 0

Topological Properties
Globularity: 0.0396678	Sterimol/B1: 3.72985	Sterimol/B2: 3.91796	Sterimol/B3: 4.29894
Sterimol/B4: 4.82729	Sterimol/L: 21.7668

Surface and Volume Properties
Accessible surface: 682.281	Positive charged surface: 318.466	Negative charged surface: 358.914	Volume: 389
Hydrophobic surface: 599.571	Hydrophilic surface: 82.71

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.