MMsINC Database Search


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MMsINC code: MMs00276315

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2cc(ccc2)C)cc1

InChI:

InChI=1/C18H17N3O4S2/c1-13-3-2-4-15(11-13)25-12-17(22)20-14-5-7-16(8-6-14)27(23,24)21-18-19-9-10-26-18/h2-11H,12H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6541 kcal/mol

Physical Properties
Molecular Weight: 403.483 g/mol	logS: -5.03882	SlogP: 3.26982	Reactive groups: 0

Topological Properties
Globularity: 0.0220457	Sterimol/B1: 3.21039	Sterimol/B2: 3.9074	Sterimol/B3: 4.03806
Sterimol/B4: 6.10352	Sterimol/L: 20.3414

Surface and Volume Properties
Accessible surface: 642.947	Positive charged surface: 359.214	Negative charged surface: 283.733	Volume: 345
Hydrophobic surface: 475.307	Hydrophilic surface: 167.64

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.