MMsINC Database Search


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MMsINC code: MMs01976564

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C17H20N2O3S/c20-23(21,18-14-15-4-2-1-3-5-15)17-8-6-16(7-9-17)19-10-12-22-13-11-19/h1-9,18H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.953 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.20965	SlogP: 2.2681	Reactive groups: 0

Topological Properties
Globularity: 0.0731193	Sterimol/B1: 2.69836	Sterimol/B2: 3.02541	Sterimol/B3: 4.26833
Sterimol/B4: 6.76629	Sterimol/L: 17.4993

Surface and Volume Properties
Accessible surface: 580.378	Positive charged surface: 361.257	Negative charged surface: 219.121	Volume: 308.875
Hydrophobic surface: 471.026	Hydrophilic surface: 109.352

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.