MMsINC Database Search


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MMsINC code: MMs01467130

Type: Neutral
Formula: C₁₇H₂₃N₃O₆S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(OCC(=O)NC(=O)N)=O

InChI:

InChI=1/C17H23N3O6S/c1-11-7-12(2)9-20(8-11)27(24,25)14-5-3-13(4-6-14)16(22)26-10-15(21)19-17(18)23/h3-6,11-12H,7-10H2,1-2H3,(H3,18,19,21,23)/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4391 kcal/mol

Physical Properties
Molecular Weight: 397.452 g/mol	logS: -3.34495	SlogP: 0.7049	Reactive groups: 0

Topological Properties
Globularity: 0.0427427	Sterimol/B1: 2.44891	Sterimol/B2: 3.29982	Sterimol/B3: 6.12791
Sterimol/B4: 6.80172	Sterimol/L: 20.2997

Surface and Volume Properties
Accessible surface: 654.797	Positive charged surface: 417.001	Negative charged surface: 237.797	Volume: 348.5
Hydrophobic surface: 354.002	Hydrophilic surface: 300.795

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.