MMsINC Database Search


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MMsINC code: MMs00185350

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)c1cc2cc(ccc2cc1)C

InChI:

InChI=1/C21H22N2O2S/c1-17-7-8-18-9-10-21(16-19(18)15-17)26(24,25)23-13-11-22(12-14-23)20-5-3-2-4-6-20/h2-10,15-16H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.727 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -5.52083	SlogP: 3.65912	Reactive groups: 0

Topological Properties
Globularity: 0.0492928	Sterimol/B1: 2.37832	Sterimol/B2: 2.74457	Sterimol/B3: 5.24201
Sterimol/B4: 7.0251	Sterimol/L: 18.8965

Surface and Volume Properties
Accessible surface: 614.436	Positive charged surface: 354.688	Negative charged surface: 249.127	Volume: 349.125
Hydrophobic surface: 549.468	Hydrophilic surface: 64.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.