MMsINC Database Search


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MMsINC code: MMs02562151

Type: Neutral
Formula: C₂₂H₂₀ClN₃OS

SMILES:

Clc1ccc(cc1)-c1c2c(sc1)ncnc2Nc1ccc(OCCCC)cc1

InChI:

InChI=1/C22H20ClN3OS/c1-2-3-12-27-18-10-8-17(9-11-18)26-21-20-19(13-28-22(20)25-14-24-21)15-4-6-16(23)7-5-15/h4-11,13-14H,2-3,12H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1011 kcal/mol

Physical Properties
Molecular Weight: 409.941 g/mol	logS: -8.7395	SlogP: 6.9342	Reactive groups: 0

Topological Properties
Globularity: 0.0301154	Sterimol/B1: 3.24443	Sterimol/B2: 3.40455	Sterimol/B3: 6.19736
Sterimol/B4: 6.81075	Sterimol/L: 18.8227

Surface and Volume Properties
Accessible surface: 677.074	Positive charged surface: 372.128	Negative charged surface: 300.381	Volume: 378.375
Hydrophobic surface: 580.91	Hydrophilic surface: 96.164

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.