MMsINC Database Search


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MMsINC code: MMs02526387

Type: Neutral
Formula: C₁₈H₁₇N₃O₅S₂

SMILES:

s1c2cc(S(=O)(=O)NCC(=O)NCc3cc4OCOc4cc3)ccc2nc1C

InChI:

InChI=1/C18H17N3O5S2/c1-11-21-14-4-3-13(7-17(14)27-11)28(23,24)20-9-18(22)19-8-12-2-5-15-16(6-12)26-10-25-15/h2-7,20H,8-10H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1914 kcal/mol

Physical Properties
Molecular Weight: 419.482 g/mol	logS: -3.79583	SlogP: 2.19452	Reactive groups: 0

Topological Properties
Globularity: 0.0517167	Sterimol/B1: 2.1905	Sterimol/B2: 3.58205	Sterimol/B3: 3.86823
Sterimol/B4: 10.1273	Sterimol/L: 17.8777

Surface and Volume Properties
Accessible surface: 675.973	Positive charged surface: 384.176	Negative charged surface: 291.798	Volume: 351.25
Hydrophobic surface: 455.88	Hydrophilic surface: 220.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.