MMsINC Database Search


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MMsINC code: MMs02888191

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NCCCOC(C)C)cccc2)C

InChI:

InChI=1/C17H26N2O4S/c1-13(2)23-10-6-9-18-17(20)16-11-14-7-4-5-8-15(14)12-19(16)24(3,21)22/h4-5,7-8,13,16H,6,9-12H2,1-3H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3858 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -2.59775	SlogP: 1.57057	Reactive groups: 0

Topological Properties
Globularity: 0.0471717	Sterimol/B1: 3.319	Sterimol/B2: 4.10858	Sterimol/B3: 4.40838
Sterimol/B4: 5.42624	Sterimol/L: 19.4373

Surface and Volume Properties
Accessible surface: 630.46	Positive charged surface: 419.727	Negative charged surface: 210.733	Volume: 335.125
Hydrophobic surface: 501.881	Hydrophilic surface: 128.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.