MMsINC Database Search


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MMsINC code: MMs01690086

Type: Neutral
Formula: C₂₁H₁₉ClN₄OS

SMILES:

Clc1ccc(cc1)-c1n(-c2ccc(OC)cc2)c(SCc2nccn2C)nc1

InChI:

InChI=1/C21H19ClN4OS/c1-25-12-11-23-20(25)14-28-21-24-13-19(15-3-5-16(22)6-4-15)26(21)17-7-9-18(27-2)10-8-17/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.846 kcal/mol

Physical Properties
Molecular Weight: 410.929 g/mol	logS: -6.60791	SlogP: 5.8527	Reactive groups: 0

Topological Properties
Globularity: 0.0781528	Sterimol/B1: 2.0693	Sterimol/B2: 5.77477	Sterimol/B3: 5.88761
Sterimol/B4: 7.4445	Sterimol/L: 18.203

Surface and Volume Properties
Accessible surface: 675.448	Positive charged surface: 435.126	Negative charged surface: 240.322	Volume: 377.75
Hydrophobic surface: 584.647	Hydrophilic surface: 90.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.