MMsINC Database Search


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MMsINC code: MMs02002452

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2ccc(OCC)cc2)c(OC)cc1

InChI:

InChI=1/C20H20ClN3O3S/c1-3-27-16-7-5-15(6-8-16)24-11-10-22-20(24)28-13-19(25)23-17-12-14(21)4-9-18(17)26-2/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)=116.808 kcal/mol

Physical Properties
Molecular Weight: 417.917 g/mol	logS: -6.4888	SlogP: 4.6638	Reactive groups: 0

Topological Properties
Globularity: 0.0277081	Sterimol/B1: 3.1761	Sterimol/B2: 3.33911	Sterimol/B3: 3.4249
Sterimol/B4: 10.4381	Sterimol/L: 19.5683

Surface and Volume Properties
Accessible surface: 718.987	Positive charged surface: 450.86	Negative charged surface: 268.127	Volume: 377
Hydrophobic surface: 588.397	Hydrophilic surface: 130.59

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.