MMsINC Database Search


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MMsINC code: MMs02748899

Type: Neutral
Formula: C₂₄H₂₆N₂O₄S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1ccc(OCC(=O)N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C24H26N2O4S/c1-26(18-21-10-6-3-7-11-21)24(27)19-30-22-12-14-23(15-13-22)31(28,29)25-17-16-20-8-4-2-5-9-20/h2-15,25H,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2368 kcal/mol

Physical Properties
Molecular Weight: 438.548 g/mol	logS: -4.93709	SlogP: 3.51137	Reactive groups: 0

Topological Properties
Globularity: 0.0810264	Sterimol/B1: 2.33435	Sterimol/B2: 6.11401	Sterimol/B3: 6.90555
Sterimol/B4: 7.09146	Sterimol/L: 17.3229

Surface and Volume Properties
Accessible surface: 753.529	Positive charged surface: 444.82	Negative charged surface: 308.709	Volume: 419.125
Hydrophobic surface: 628.122	Hydrophilic surface: 125.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.