MMsINC Database Search


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MMsINC code: MMs01979437

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H21N3O2S/c1-15-6-11-20(13-17(15)3)28(26,27)24-19-9-7-18(8-10-19)21-14-25-12-4-5-16(2)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)=76.8726 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.63753	SlogP: 4.85534	Reactive groups: 0

Topological Properties
Globularity: 0.110719	Sterimol/B1: 2.27963	Sterimol/B2: 3.34306	Sterimol/B3: 6.21929
Sterimol/B4: 6.89061	Sterimol/L: 17.5278

Surface and Volume Properties
Accessible surface: 659.608	Positive charged surface: 363.098	Negative charged surface: 296.51	Volume: 370
Hydrophobic surface: 556.158	Hydrophilic surface: 103.45

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.