MMsINC Database Search


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MMsINC code: MMs02056729

Type: Neutral
Formula: C₁₆H₂₅NO₅S₂

SMILES:

S(=O)(=O)(N(CCCC)C1CCS(=O)(=O)C1)c1cc(C)c(OC)cc1

InChI:

InChI=1/C16H25NO5S2/c1-4-5-9-17(14-8-10-23(18,19)12-14)24(20,21)15-6-7-16(22-3)13(2)11-15/h6-7,11,14H,4-5,8-10,12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9664 kcal/mol

Physical Properties
Molecular Weight: 375.51 g/mol	logS: -3.01527	SlogP: 1.98152	Reactive groups: 0

Topological Properties
Globularity: 0.0957977	Sterimol/B1: 2.26782	Sterimol/B2: 4.33394	Sterimol/B3: 4.66312
Sterimol/B4: 9.33276	Sterimol/L: 15.746

Surface and Volume Properties
Accessible surface: 604.419	Positive charged surface: 376.611	Negative charged surface: 227.808	Volume: 333.625
Hydrophobic surface: 452.313	Hydrophilic surface: 152.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.