MMsINC Database Search


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MMsINC code: MMs03383156

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCCN1CCCC1=O)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8286 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -3.60162	SlogP: 2.1306	Reactive groups: 0

Topological Properties
Globularity: 0.0823457	Sterimol/B1: 2.19426	Sterimol/B2: 3.96672	Sterimol/B3: 4.33995
Sterimol/B4: 7.11357	Sterimol/L: 17.1067

Surface and Volume Properties
Accessible surface: 590.994	Positive charged surface: 347.788	Negative charged surface: 232.135	Volume: 308.875
Hydrophobic surface: 469.467	Hydrophilic surface: 121.527

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.