MMsINC Database Search


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MMsINC code: MMs02157652

Type: Neutral
Formula: C₁₉H₁₉Cl₂N₃O₂S

SMILES:

Clc1cc(S(=O)(=O)Nc2n(nc(c2)C(C)(C)C)-c2ccccc2)ccc1Cl

InChI:

InChI=1/C19H19Cl2N3O2S/c1-19(2,3)17-12-18(24(22-17)13-7-5-4-6-8-13)23-27(25,26)14-9-10-15(20)16(21)11-14/h4-12,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.506 kcal/mol

Physical Properties
Molecular Weight: 424.352 g/mol	logS: -5.89917	SlogP: 5.2774	Reactive groups: 0

Topological Properties
Globularity: 0.203391	Sterimol/B1: 2.63513	Sterimol/B2: 3.21103	Sterimol/B3: 6.18256
Sterimol/B4: 9.70873	Sterimol/L: 15.0297

Surface and Volume Properties
Accessible surface: 620.682	Positive charged surface: 272.26	Negative charged surface: 348.422	Volume: 366.75
Hydrophobic surface: 505.037	Hydrophilic surface: 115.645

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: 1

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Ions/Tautomers related molecules: no related molecules available.