MMsINC Database Search


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MMsINC code: MMs01710952

Type: Neutral
Formula: C₁₈H₂₇N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C(NC(=O)C)C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H27N3O4S/c1-13(2)17(19-15(4)22)18(23)20-9-11-21(12-10-20)26(24,25)16-7-5-14(3)6-8-16/h5-8,13,17H,9-12H2,1-4H3,(H,19,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4844 kcal/mol

Physical Properties
Molecular Weight: 381.497 g/mol	logS: -2.89846	SlogP: 0.98862	Reactive groups: 0

Topological Properties
Globularity: 0.0960599	Sterimol/B1: 3.52929	Sterimol/B2: 3.61928	Sterimol/B3: 4.55083
Sterimol/B4: 6.83513	Sterimol/L: 17.5475

Surface and Volume Properties
Accessible surface: 624.72	Positive charged surface: 392.098	Negative charged surface: 232.622	Volume: 355.375
Hydrophobic surface: 475.539	Hydrophilic surface: 149.181

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.