MMsINC Database Search


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MMsINC code: MMs01426430

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C17H20N2O3S/c1-12-3-4-13(2)16(11-12)17(20)19-10-9-14-5-7-15(8-6-14)23(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0375 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -4.53483	SlogP: 1.92331	Reactive groups: 0

Topological Properties
Globularity: 0.0340514	Sterimol/B1: 2.06561	Sterimol/B2: 3.62377	Sterimol/B3: 3.66052
Sterimol/B4: 7.67829	Sterimol/L: 18.8553

Surface and Volume Properties
Accessible surface: 594.292	Positive charged surface: 344.977	Negative charged surface: 249.315	Volume: 310.875
Hydrophobic surface: 431.225	Hydrophilic surface: 163.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01426431
ENAMINE-ZINC03412030