MMsINC Database Search


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MMsINC code: MMs01009728

Type: Neutral
Formula: C₁₇H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CC(NC(=O)NCCCOC)CCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H27N3O4S/c1-14-6-8-16(9-7-14)25(22,23)20-11-3-5-15(13-20)19-17(21)18-10-4-12-24-2/h6-9,15H,3-5,10-13H2,1-2H3,(H2,18,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.527 kcal/mol

Physical Properties
Molecular Weight: 369.486 g/mol	logS: -2.68294	SlogP: 1.48382	Reactive groups: 1

Topological Properties
Globularity: 0.0648895	Sterimol/B1: 2.00557	Sterimol/B2: 3.51099	Sterimol/B3: 5.21546
Sterimol/B4: 9.65948	Sterimol/L: 18.4185

Surface and Volume Properties
Accessible surface: 659.112	Positive charged surface: 476.272	Negative charged surface: 182.839	Volume: 351
Hydrophobic surface: 527.866	Hydrophilic surface: 131.246

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.