MMsINC Database Search


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MMsINC code: MMs00895488

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C)CCC(=O)NCc1ncccc1

InChI:

InChI=1/C17H20N2O3S/c1-14-5-7-15(8-6-14)13-23(21,22)11-9-17(20)19-12-16-4-2-3-10-18-16/h2-8,10H,9,11-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8096 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -2.6607	SlogP: 2.54412	Reactive groups: 0

Topological Properties
Globularity: 0.0402549	Sterimol/B1: 2.66815	Sterimol/B2: 3.35917	Sterimol/B3: 4.24978
Sterimol/B4: 4.52157	Sterimol/L: 20.8869

Surface and Volume Properties
Accessible surface: 622.776	Positive charged surface: 386.526	Negative charged surface: 236.249	Volume: 312.875
Hydrophobic surface: 505.751	Hydrophilic surface: 117.025

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.