MMsINC Database Search


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MMsINC code: MMs02758664

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C(=CC=C2)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H21N3O2S/c1-15-10-11-20(12-16(15)2)28(26,27)24-19-8-5-7-18(13-19)21-14-25-17(3)6-4-9-22(25)23-21/h4-14,24H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8613 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.92674	SlogP: 4.85534	Reactive groups: 0

Topological Properties
Globularity: 0.16521	Sterimol/B1: 2.16625	Sterimol/B2: 3.90443	Sterimol/B3: 5.04076
Sterimol/B4: 8.52194	Sterimol/L: 15.5752

Surface and Volume Properties
Accessible surface: 656.619	Positive charged surface: 355.841	Negative charged surface: 300.778	Volume: 370.375
Hydrophobic surface: 551.611	Hydrophilic surface: 105.008

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.