MMsINC Database Search


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MMsINC code: MMs00405450

Type: Neutral
Formula: C₂₃H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C23H23N3O3S/c1-4-26-21-12-8-5-9-17(21)19-15-16(13-14-22(19)26)24-23(27)18-10-6-7-11-20(18)25(2)30(3,28)29/h5-15H,4H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.401 kcal/mol

Physical Properties
Molecular Weight: 421.521 g/mol	logS: -5.62623	SlogP: 4.7289	Reactive groups: 0

Topological Properties
Globularity: 0.0657243	Sterimol/B1: 3.31121	Sterimol/B2: 3.39664	Sterimol/B3: 4.65304
Sterimol/B4: 7.6502	Sterimol/L: 17.0588

Surface and Volume Properties
Accessible surface: 670.969	Positive charged surface: 381.466	Negative charged surface: 277.844	Volume: 393.75
Hydrophobic surface: 578.873	Hydrophilic surface: 92.096

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.