MMsINC Database Search


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MMsINC code: MMs01625451

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H20N2O3S/c1-13-7-9-14(10-8-13)12-18-17(20)15-5-4-6-16(11-15)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)=42.6009 kcal/mol

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

Topological Properties
Globularity: 0.0557608	Sterimol/B1: 3.24709	Sterimol/B2: 3.90243	Sterimol/B3: 4.3621
Sterimol/B4: 4.80485	Sterimol/L: 18.6221

Surface and Volume Properties
Accessible surface: 600.766	Positive charged surface: 370.255	Negative charged surface: 230.51	Volume: 313.875
Hydrophobic surface: 495.87	Hydrophilic surface: 104.896

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.