MMsINC Database Search


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MMsINC code: MMs00344939

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCC)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-4-9-18-17(20)14-7-10-19(11-8-14)24(21,22)15-5-6-16(23-3)13(2)12-15/h5-6,12,14H,4,7-11H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0944 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.5197	SlogP: 1.93052	Reactive groups: 0

Topological Properties
Globularity: 0.137802	Sterimol/B1: 3.87906	Sterimol/B2: 4.34098	Sterimol/B3: 4.385
Sterimol/B4: 7.69049	Sterimol/L: 15.9638

Surface and Volume Properties
Accessible surface: 614.335	Positive charged surface: 443.623	Negative charged surface: 170.713	Volume: 337
Hydrophobic surface: 493.076	Hydrophilic surface: 121.259

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.