MMsINC Database Search


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MMsINC code: MMs02030615

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

S(CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C21H17N3OS/c25-20(14-26-17-9-2-1-3-10-17)22-16-8-6-7-15(13-16)21-23-18-11-4-5-12-19(18)24-21/h1-13H,14H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7258 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -7.50807	SlogP: 4.9607	Reactive groups: 0

Topological Properties
Globularity: 0.0103063	Sterimol/B1: 2.5135	Sterimol/B2: 3.20598	Sterimol/B3: 4.63891
Sterimol/B4: 7.76237	Sterimol/L: 19.7888

Surface and Volume Properties
Accessible surface: 646.724	Positive charged surface: 347.078	Negative charged surface: 299.645	Volume: 342.625
Hydrophobic surface: 533.895	Hydrophilic surface: 112.829

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.