MMsINC Database Search


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MMsINC code: MMs00892298

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂S

SMILES:

Clc1cc(NC(=O)c2sc3ncnc(N(CC)CC)c3c2C)c(OC)cc1

InChI:

InChI=1/C19H21ClN4O2S/c1-5-24(6-2)17-15-11(3)16(27-19(15)22-10-21-17)18(25)23-13-9-12(20)7-8-14(13)26-4/h7-10H,5-6H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.719 kcal/mol

Physical Properties
Molecular Weight: 404.922 g/mol	logS: -6.51381	SlogP: 4.76022	Reactive groups: 0

Topological Properties
Globularity: 0.0645378	Sterimol/B1: 2.44414	Sterimol/B2: 4.57344	Sterimol/B3: 6.32725
Sterimol/B4: 7.28609	Sterimol/L: 15.8741

Surface and Volume Properties
Accessible surface: 638.092	Positive charged surface: 387.997	Negative charged surface: 248.423	Volume: 366.875
Hydrophobic surface: 493.388	Hydrophilic surface: 144.704

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.