MMsINC Database Search


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MMsINC code: MMs00963807

Type: Neutral
Formula: C₂₄H₂₂N₂O₂S

SMILES:

S1CCN(c2cc(ccc12)C(=O)Nc1ccccc1C(=O)c1ccccc1)CC

InChI:

InChI=1/C24H22N2O2S/c1-2-26-14-15-29-22-13-12-18(16-21(22)26)24(28)25-20-11-7-6-10-19(20)23(27)17-8-4-3-5-9-17/h3-13,16H,2,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.372 kcal/mol

Physical Properties
Molecular Weight: 402.518 g/mol	logS: -6.85254	SlogP: 5.1019	Reactive groups: 0

Topological Properties
Globularity: 0.0798234	Sterimol/B1: 3.70851	Sterimol/B2: 4.01901	Sterimol/B3: 4.71663
Sterimol/B4: 8.45054	Sterimol/L: 15.5462

Surface and Volume Properties
Accessible surface: 645.919	Positive charged surface: 374.973	Negative charged surface: 270.946	Volume: 386
Hydrophobic surface: 512.606	Hydrophilic surface: 133.313

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.