MMsINC Database Search


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MMsINC code: MMs01551107

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCCO)C1CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O4S/c1-14-7-9-16(10-8-14)24(22,23)19(13-17(21)18-11-12-20)15-5-3-2-4-6-15/h7-10,15,20H,2-6,11-13H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.568 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.21353	SlogP: 1.42692	Reactive groups: 0

Topological Properties
Globularity: 0.0999549	Sterimol/B1: 2.78993	Sterimol/B2: 3.95661	Sterimol/B3: 5.40785
Sterimol/B4: 8.32282	Sterimol/L: 16.3567

Surface and Volume Properties
Accessible surface: 606.576	Positive charged surface: 412.891	Negative charged surface: 193.684	Volume: 333.625
Hydrophobic surface: 473.577	Hydrophilic surface: 132.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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.