MMsINC Database Search


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MMsINC code: MMs01100228

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(\N=C\c2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C23H23N3O2S/c1-25(2)21-11-7-18(8-12-21)17-24-20-9-13-22(14-10-20)29(27,28)26-16-15-19-5-3-4-6-23(19)26/h3-14,17H,15-16H2,1-2H3/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.08 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.15832	SlogP: 4.25457	Reactive groups: 0

Topological Properties
Globularity: 0.0424432	Sterimol/B1: 4.15381	Sterimol/B2: 4.5232	Sterimol/B3: 4.52377
Sterimol/B4: 5.47264	Sterimol/L: 20.2497

Surface and Volume Properties
Accessible surface: 688.567	Positive charged surface: 439.715	Negative charged surface: 248.851	Volume: 387.625
Hydrophobic surface: 619.185	Hydrophilic surface: 69.382

Pharmacophoric Properties
Hydrogen bond donors: 0	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.