MMsINC Database Search


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MMsINC code: MMs00196285

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(NC(=O)COc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H17N3O4S2/c1-13-2-6-15(7-3-13)25-12-17(22)20-14-4-8-16(9-5-14)27(23,24)21-18-19-10-11-26-18/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)=78.6808 kcal/mol

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

Topological Properties
Globularity: 0.0212074	Sterimol/B1: 3.22427	Sterimol/B2: 3.88174	Sterimol/B3: 4.36057
Sterimol/B4: 5.7909	Sterimol/L: 20.5035

Surface and Volume Properties
Accessible surface: 647.604	Positive charged surface: 361.597	Negative charged surface: 286.007	Volume: 345.375
Hydrophobic surface: 482.36	Hydrophilic surface: 165.244

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.