MMsINC Database Search


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MMsINC code: MMs02889903

Type: Neutral
Formula: C₂₂H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C(=CC=C2)C)c1ccc(cc1)CC

InChI:

InChI=1/C22H21N3O2S/c1-3-17-10-12-20(13-11-17)28(26,27)24-19-8-5-7-18(14-19)21-15-25-16(2)6-4-9-22(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)=68.2843 kcal/mol

Physical Properties
Molecular Weight: 391.495 g/mol	logS: -5.96804	SlogP: 4.80087	Reactive groups: 0

Topological Properties
Globularity: 0.126219	Sterimol/B1: 2.50216	Sterimol/B2: 2.91496	Sterimol/B3: 5.57104
Sterimol/B4: 8.39126	Sterimol/L: 16.7235

Surface and Volume Properties
Accessible surface: 663.7	Positive charged surface: 364.302	Negative charged surface: 299.398	Volume: 370.375
Hydrophobic surface: 535.635	Hydrophilic surface: 128.065

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.