MMsINC Database Search


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MMsINC code: MMs01673551

Type: Neutral
Formula: C₁₇H₂₀N₂O₂S

SMILES:

s1c(ccc1C)C(=O)NCC(=O)NCCCc1ccccc1

InChI:

InChI=1/C17H20N2O2S/c1-13-9-10-15(22-13)17(21)19-12-16(20)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10H,5,8,11-12H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5927 kcal/mol

Physical Properties
Molecular Weight: 316.425 g/mol	logS: -3.85478	SlogP: 2.53529	Reactive groups: 0

Topological Properties
Globularity: 0.0236497	Sterimol/B1: 2.36823	Sterimol/B2: 3.61754	Sterimol/B3: 3.61824
Sterimol/B4: 6.04403	Sterimol/L: 21.4149

Surface and Volume Properties
Accessible surface: 612.654	Positive charged surface: 358.28	Negative charged surface: 254.374	Volume: 313.25
Hydrophobic surface: 513.688	Hydrophilic surface: 98.966

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.