MMsINC Database Search


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MMsINC code: MMs00115145

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C17H24N2O3S/c20-17(18-15-6-2-1-3-7-15)14-8-10-16(11-9-14)23(21,22)19-12-4-5-13-19/h8-11,15H,1-7,12-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.844 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.46809	SlogP: 2.5336	Reactive groups: 0

Topological Properties
Globularity: 0.0559527	Sterimol/B1: 2.49504	Sterimol/B2: 3.08565	Sterimol/B3: 5.14867
Sterimol/B4: 6.20016	Sterimol/L: 17.8183

Surface and Volume Properties
Accessible surface: 592.217	Positive charged surface: 401.646	Negative charged surface: 190.571	Volume: 319.375
Hydrophobic surface: 499.48	Hydrophilic surface: 92.737

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.