MMsINC Database Search


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MMsINC code: MMs01267708

Type: Neutral
Formula: C₂₁H₂₀ClN₅OS

SMILES:

Clc1cc2n(CCO)c(nc2cc1)CSc1nnc(n1CC=C)-c1ccccc1

InChI:

InChI=1/C21H20ClN5OS/c1-2-10-27-20(15-6-4-3-5-7-15)24-25-21(27)29-14-19-23-17-9-8-16(22)13-18(17)26(19)11-12-28/h2-9,13,28H,1,10-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0707 kcal/mol

Physical Properties
Molecular Weight: 425.944 g/mol	logS: -7.1276	SlogP: 5.218	Reactive groups: 0

Topological Properties
Globularity: 0.0762629	Sterimol/B1: 2.52356	Sterimol/B2: 3.33191	Sterimol/B3: 5.15605
Sterimol/B4: 8.01099	Sterimol/L: 20.9095

Surface and Volume Properties
Accessible surface: 694.144	Positive charged surface: 371.432	Negative charged surface: 322.712	Volume: 390.75
Hydrophobic surface: 508.9	Hydrophilic surface: 185.244

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.