MMsINC Database Search


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MMsINC code: MMs01980498

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2C)c1ccc(cc1)CC

InChI:

InChI=1/C22H21N3O2S/c1-3-17-6-12-20(13-7-17)28(26,27)24-19-10-8-18(9-11-19)21-15-25-14-4-5-16(2)22(25)23-21/h4-15,24H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2787 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.67883	SlogP: 4.80087	Reactive groups: 0

Topological Properties
Globularity: 0.0749025	Sterimol/B1: 2.54907	Sterimol/B2: 2.58317	Sterimol/B3: 5.055
Sterimol/B4: 8.65992	Sterimol/L: 17.6684

Surface and Volume Properties
Accessible surface: 662.483	Positive charged surface: 378.811	Negative charged surface: 283.673	Volume: 370.5
Hydrophobic surface: 534.461	Hydrophilic surface: 128.022

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.