MMsINC Database Search


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MMsINC code: MMs01759052

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S₂

SMILES:

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

InChI:

InChI=1/C17H15N3O4S2/c1-24-14-6-2-12(3-7-14)16(21)19-13-4-8-15(9-5-13)26(22,23)20-17-18-10-11-25-17/h2-11H,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5072 kcal/mol

Physical Properties
Molecular Weight: 389.456 g/mol	logS: -4.53846	SlogP: 3.2048	Reactive groups: 0

Topological Properties
Globularity: 0.0275307	Sterimol/B1: 3.1903	Sterimol/B2: 3.74424	Sterimol/B3: 3.81995
Sterimol/B4: 6.57473	Sterimol/L: 18.5604

Surface and Volume Properties
Accessible surface: 608.18	Positive charged surface: 345.328	Negative charged surface: 262.852	Volume: 327.5
Hydrophobic surface: 446.444	Hydrophilic surface: 161.736

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.