MMsINC Database Search


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MMsINC code: MMs02772464

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1CC)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O3S/c1-3-16-8-6-7-11-20(16)22-21(24)15-23(2)27(25,26)19-13-12-17-9-4-5-10-18(17)14-19/h4-14H,3,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3146 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.84844	SlogP: 3.66137	Reactive groups: 0

Topological Properties
Globularity: 0.188853	Sterimol/B1: 3.28354	Sterimol/B2: 5.6777	Sterimol/B3: 5.76201
Sterimol/B4: 7.00511	Sterimol/L: 13.8225

Surface and Volume Properties
Accessible surface: 607.715	Positive charged surface: 369.437	Negative charged surface: 231.915	Volume: 361.875
Hydrophobic surface: 514.358	Hydrophilic surface: 93.357

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.