MMsINC Database Search


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MMsINC code: MMs02059664

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCC)c1ccc(cc1)C

InChI:

InChI=1/C17H25N3O4S/c1-3-10-18-16(21)17(22)19-12-14-5-4-11-20(14)25(23,24)15-8-6-13(2)7-9-15/h6-9,14H,3-5,10-12H2,1-2H3,(H,18,21)(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7673 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -3.19886	SlogP: 0.79052	Reactive groups: 0

Topological Properties
Globularity: 0.0532989	Sterimol/B1: 3.27352	Sterimol/B2: 4.73489	Sterimol/B3: 5.79985
Sterimol/B4: 7.04653	Sterimol/L: 16.9821

Surface and Volume Properties
Accessible surface: 636.322	Positive charged surface: 419.111	Negative charged surface: 217.211	Volume: 347.125
Hydrophobic surface: 465.953	Hydrophilic surface: 170.369

Pharmacophoric Properties
Hydrogen bond donors: 2	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.