MMsINC Database Search


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MMsINC code: MMs01505168

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1C)C(=O)NC(C)(C)C

InChI:

InChI=1/C20H26N2O3S/c1-6-22(17-10-8-7-9-11-17)26(24,25)18-14-16(13-12-15(18)2)19(23)21-20(3,4)5/h7-14H,6H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5694 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.73774	SlogP: 3.73852	Reactive groups: 0

Topological Properties
Globularity: 0.191818	Sterimol/B1: 2.56707	Sterimol/B2: 5.57272	Sterimol/B3: 6.77457
Sterimol/B4: 7.3475	Sterimol/L: 13.6798

Surface and Volume Properties
Accessible surface: 620.203	Positive charged surface: 373.337	Negative charged surface: 246.866	Volume: 362.125
Hydrophobic surface: 490.151	Hydrophilic surface: 130.052

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.