MMsINC Database Search


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MMsINC code: MMs01673886

Type: Neutral
Formula: C₁₇H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC=C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H24N2O3S/c1-4-9-18-17(20)15-7-10-19(11-8-15)23(21,22)16-6-5-13(2)14(3)12-16/h4-6,12,15H,1,7-11H2,2-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9546 kcal/mol

Physical Properties
Molecular Weight: 336.456 g/mol	logS: -3.22394	SlogP: 2.00634	Reactive groups: 0

Topological Properties
Globularity: 0.152516	Sterimol/B1: 2.16301	Sterimol/B2: 3.81244	Sterimol/B3: 4.56554
Sterimol/B4: 8.17455	Sterimol/L: 15.4591

Surface and Volume Properties
Accessible surface: 593.691	Positive charged surface: 370.756	Negative charged surface: 222.936	Volume: 325
Hydrophobic surface: 438.034	Hydrophilic surface: 155.657

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.