MMsINC Database Search


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MMsINC code: MMs02521679

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1OC)C)c1ccccc1)C

InChI:

InChI=1/C17H20N2O4S/c1-13-9-10-16(23-2)15(11-13)18-17(20)12-19(24(3,21)22)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.962 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.81917	SlogP: 2.40832	Reactive groups: 0

Topological Properties
Globularity: 0.167845	Sterimol/B1: 2.13146	Sterimol/B2: 4.50788	Sterimol/B3: 5.53387
Sterimol/B4: 8.65039	Sterimol/L: 14.3188

Surface and Volume Properties
Accessible surface: 589.228	Positive charged surface: 362.902	Negative charged surface: 226.326	Volume: 320
Hydrophobic surface: 493.824	Hydrophilic surface: 95.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.