MMsINC Database Search


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MMsINC code: MMs01625491

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H20N2O3S/c1-13-4-6-14(7-5-13)12-18-17(20)15-8-10-16(11-9-15)23(21,22)19(2)3/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)=45.3024 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.68639	SlogP: 2.44172	Reactive groups: 0

Topological Properties
Globularity: 0.05193	Sterimol/B1: 2.56497	Sterimol/B2: 3.78839	Sterimol/B3: 3.98888
Sterimol/B4: 6.9675	Sterimol/L: 18.1915

Surface and Volume Properties
Accessible surface: 601.566	Positive charged surface: 370.173	Negative charged surface: 231.393	Volume: 313
Hydrophobic surface: 495.669	Hydrophilic surface: 105.897

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.