MMsINC Database Search


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MMsINC code: MMs00210180

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccccc1CNc1c2ncccc2ccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H21N3O2S/c1-17-11-13-20(14-12-17)29(27,28)26-21-9-3-2-6-19(21)16-25-22-10-4-7-18-8-5-15-24-23(18)22/h2-15,25-26H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.915 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -5.67354	SlogP: 5.22252	Reactive groups: 0

Topological Properties
Globularity: 0.186829	Sterimol/B1: 2.38674	Sterimol/B2: 3.4994	Sterimol/B3: 6.442
Sterimol/B4: 9.55333	Sterimol/L: 14.1928

Surface and Volume Properties
Accessible surface: 606.428	Positive charged surface: 332.947	Negative charged surface: 268.472	Volume: 378.25
Hydrophobic surface: 515.081	Hydrophilic surface: 91.347

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.