MMsINC Database Search


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MMsINC code: MMs01319392

Type: Neutral
Formula: C₁₉H₁₇Cl₃N₂O₃S₂

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)cc(Cl)cc2Cl

InChI:

InChI=1/C19H17Cl3N2O3S2/c1-3-24(4-2)29(26,27)13-7-5-12(6-8-13)23-19(25)18-17(22)16-14(21)9-11(20)10-15(16)28-18/h5-10H,3-4H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5724 kcal/mol

Physical Properties
Molecular Weight: 491.847 g/mol	logS: -7.77907	SlogP: 6.1443	Reactive groups: 0

Topological Properties
Globularity: 0.033151	Sterimol/B1: 2.87998	Sterimol/B2: 3.05286	Sterimol/B3: 4.73681
Sterimol/B4: 6.60523	Sterimol/L: 21.1022

Surface and Volume Properties
Accessible surface: 685.066	Positive charged surface: 288.426	Negative charged surface: 391.23	Volume: 395
Hydrophobic surface: 559.993	Hydrophilic surface: 125.073

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.