MMsINC Database Search


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MMsINC code: MMs02562099

Type: Neutral
Formula: C₂₁H₁₈ClN₃OS

SMILES:

Clc1ccc(cc1)COc1ccc(Nc2ncnc3sc(C)c(c23)C)cc1

InChI:

InChI=1/C21H18ClN3OS/c1-13-14(2)27-21-19(13)20(23-12-24-21)25-17-7-9-18(10-8-17)26-11-15-3-5-16(22)6-4-15/h3-10,12H,11H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.569 kcal/mol

Physical Properties
Molecular Weight: 395.914 g/mol	logS: -7.51068	SlogP: 6.55054	Reactive groups: 0

Topological Properties
Globularity: 0.0262753	Sterimol/B1: 2.12049	Sterimol/B2: 3.21561	Sterimol/B3: 3.44323
Sterimol/B4: 7.1481	Sterimol/L: 22.0266

Surface and Volume Properties
Accessible surface: 657.252	Positive charged surface: 339.303	Negative charged surface: 312.51	Volume: 362.5
Hydrophobic surface: 580.568	Hydrophilic surface: 76.684

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.