MMsINC Database Search


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MMsINC code: MMs00900049

Type: Neutral
Formula: C₂₁H₁₆ClN₃OS

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cccc(-c2sc3ncccc3n2)c1C

InChI:

InChI=1/C21H16ClN3OS/c1-13-16(20-25-18-6-3-11-23-21(18)27-20)4-2-5-17(13)24-19(26)12-14-7-9-15(22)10-8-14/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.97 kcal/mol

Physical Properties
Molecular Weight: 393.898 g/mol	logS: -7.18823	SlogP: 5.50129	Reactive groups: 0

Topological Properties
Globularity: 0.0418442	Sterimol/B1: 2.40627	Sterimol/B2: 3.33295	Sterimol/B3: 4.36802
Sterimol/B4: 6.62807	Sterimol/L: 21.3339

Surface and Volume Properties
Accessible surface: 648.546	Positive charged surface: 339.997	Negative charged surface: 308.549	Volume: 357.875
Hydrophobic surface: 578.927	Hydrophilic surface: 69.619

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.