MMsINC Database Search


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MMsINC code: MMs02137091

Type: Neutral
Formula: C₁₈H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N(Cc1ncccc1)Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C18H17N3O2S/c22-24(23,18-10-2-1-3-11-18)21(14-16-8-4-6-12-19-16)15-17-9-5-7-13-20-17/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.528 kcal/mol

Physical Properties
Molecular Weight: 339.419 g/mol	logS: -2.6238	SlogP: 3.4005	Reactive groups: 0

Topological Properties
Globularity: 0.111095	Sterimol/B1: 2.62203	Sterimol/B2: 3.07681	Sterimol/B3: 4.91801
Sterimol/B4: 7.72287	Sterimol/L: 14.6686

Surface and Volume Properties
Accessible surface: 538.334	Positive charged surface: 322.294	Negative charged surface: 216.039	Volume: 316.875
Hydrophobic surface: 469.622	Hydrophilic surface: 68.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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.