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MMsINC code: MMs02029356

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2ccc(OC)cc2OC)ccc1C

InChI:

InChI=1/C20H20ClN3O3S/c1-13-4-5-14(10-16(13)21)23-19(25)12-28-20-22-8-9-24(20)17-7-6-15(26-2)11-18(17)27-3/h4-11H,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.075 kcal/mol

Physical Properties
Molecular Weight: 417.917 g/mol	logS: -6.32206	SlogP: 4.58212	Reactive groups: 0

Topological Properties
Globularity: 0.0758932	Sterimol/B1: 3.50159	Sterimol/B2: 3.54079	Sterimol/B3: 5.58419
Sterimol/B4: 8.76095	Sterimol/L: 19.1711

Surface and Volume Properties
Accessible surface: 696.364	Positive charged surface: 458.143	Negative charged surface: 238.221	Volume: 378.625
Hydrophobic surface: 591.916	Hydrophilic surface: 104.448

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.