MMsINC Database Search


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MMsINC code: MMs02148892

Type: Neutral
Formula: C₁₈H₁₉ClN₄O₄S

SMILES:

Clc1cc(C)c(S(=O)(=O)NNc2ncnc3c2cc(OC)c(OC)c3)cc1C

InChI:

InChI=1/C18H19ClN4O4S/c1-10-6-17(11(2)5-13(10)19)28(24,25)23-22-18-12-7-15(26-3)16(27-4)8-14(12)20-9-21-18/h5-9,23H,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.587 kcal/mol

Physical Properties
Molecular Weight: 422.893 g/mol	logS: -5.24344	SlogP: 3.22264	Reactive groups: 0

Topological Properties
Globularity: 0.0918312	Sterimol/B1: 2.54326	Sterimol/B2: 2.5606	Sterimol/B3: 5.69599
Sterimol/B4: 8.93645	Sterimol/L: 15.9946

Surface and Volume Properties
Accessible surface: 633.829	Positive charged surface: 385.826	Negative charged surface: 242.41	Volume: 361.125
Hydrophobic surface: 470.039	Hydrophilic surface: 163.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.