MMsINC Database Search


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MMsINC code: MMs00863742

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1ccc(cc1)CC

InChI:

InChI=1/C21H19N3O2S/c1-2-16-6-12-19(13-7-16)27(25,26)23-18-10-8-17(9-11-18)20-15-24-14-4-3-5-21(24)22-20/h3-15,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9901 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.66188	SlogP: 4.41077	Reactive groups: 0

Topological Properties
Globularity: 0.0642909	Sterimol/B1: 2.52489	Sterimol/B2: 2.7092	Sterimol/B3: 4.47766
Sterimol/B4: 8.61335	Sterimol/L: 17.7976

Surface and Volume Properties
Accessible surface: 641.263	Positive charged surface: 354.723	Negative charged surface: 286.54	Volume: 352.25
Hydrophobic surface: 505.612	Hydrophilic surface: 135.651

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.