MMsINC Database Search


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MMsINC code: MMs03255947

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N(CC)CC)cc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H28N2O2S/c1-6-22(7-2)18-12-10-17(11-13-18)21-25(23,24)19-14-8-16(9-15-19)20(3,4)5/h8-15,21H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.638 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -5.64813	SlogP: 4.6311	Reactive groups: 0

Topological Properties
Globularity: 0.128581	Sterimol/B1: 2.50763	Sterimol/B2: 4.81621	Sterimol/B3: 5.54427
Sterimol/B4: 6.70383	Sterimol/L: 15.4907

Surface and Volume Properties
Accessible surface: 629.549	Positive charged surface: 402.85	Negative charged surface: 226.699	Volume: 362.5
Hydrophobic surface: 440.884	Hydrophilic surface: 188.665

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.