MMsINC Database Search


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MMsINC code: MMs01034044

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S1(=O)(=O)c2c(N(CC(=O)NC3CCCC3)C(=O)CC1C)cccc2

InChI:

InChI=1/C17H22N2O4S/c1-12-10-17(21)19(11-16(20)18-13-6-2-3-7-13)14-8-4-5-9-15(14)24(12,22)23/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6582 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -3.10813	SlogP: 1.6443	Reactive groups: 0

Topological Properties
Globularity: 0.0715542	Sterimol/B1: 2.40799	Sterimol/B2: 2.75403	Sterimol/B3: 5.03337
Sterimol/B4: 6.91455	Sterimol/L: 16.0535

Surface and Volume Properties
Accessible surface: 562.828	Positive charged surface: 356.854	Negative charged surface: 205.974	Volume: 316.375
Hydrophobic surface: 435.099	Hydrophilic surface: 127.729

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.