MMsINC Database Search


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MMsINC code: MMs02002454

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2ccc(OCC)cc2)ccc1C

InChI:

InChI=1/C20H20ClN3O2S/c1-3-26-17-8-6-16(7-9-17)24-11-10-22-20(24)27-13-19(25)23-15-5-4-14(2)18(21)12-15/h4-12H,3,13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.843 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.59889	SlogP: 4.96362	Reactive groups: 0

Topological Properties
Globularity: 0.0233492	Sterimol/B1: 2.33334	Sterimol/B2: 3.06948	Sterimol/B3: 3.41633
Sterimol/B4: 11.2678	Sterimol/L: 19.6722

Surface and Volume Properties
Accessible surface: 692.497	Positive charged surface: 412.066	Negative charged surface: 280.431	Volume: 369.5
Hydrophobic surface: 561.6	Hydrophilic surface: 130.897

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.