MMsINC Database Search


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MMsINC code: MMs00157136

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C18H17N3O4S2/c1-2-25-15-7-3-13(4-8-15)17(22)20-14-5-9-16(10-6-14)27(23,24)21-18-19-11-12-26-18/h3-12H,2H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.309 kcal/mol

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -4.86567	SlogP: 3.5949	Reactive groups: 0

Topological Properties
Globularity: 0.0230716	Sterimol/B1: 3.16808	Sterimol/B2: 3.82156	Sterimol/B3: 4.25001
Sterimol/B4: 6.09055	Sterimol/L: 19.4275

Surface and Volume Properties
Accessible surface: 647.803	Positive charged surface: 361.067	Negative charged surface: 286.737	Volume: 345.125
Hydrophobic surface: 466.283	Hydrophilic surface: 181.52

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.