MMsINC Database Search


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MMsINC code: MMs00862041

Type: Neutral
Formula: C₁₆H₁₃N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)Nc2cccnc2)cc1C(=O)Nc1ccccc1

InChI:

InChI=1/C16H13N3O3S2/c20-16(18-12-5-2-1-3-6-12)15-9-14(11-23-15)24(21,22)19-13-7-4-8-17-10-13/h1-11,19H,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8687 kcal/mol

Physical Properties
Molecular Weight: 359.43 g/mol	logS: -3.56524	SlogP: 3.1962	Reactive groups: 0

Topological Properties
Globularity: 0.102426	Sterimol/B1: 3.63146	Sterimol/B2: 4.17672	Sterimol/B3: 4.8775
Sterimol/B4: 5.81274	Sterimol/L: 15.2795

Surface and Volume Properties
Accessible surface: 568.873	Positive charged surface: 289.285	Negative charged surface: 279.588	Volume: 302.125
Hydrophobic surface: 428.972	Hydrophilic surface: 139.901

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.