MMsINC Database Search


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MMsINC code: MMs02409793

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S(O)(=O)(=O)c1ccc(NC(=N)Cc2ccccc2)cc1

InChI:

InChI=1/C14H14N2O3S/c15-14(10-11-4-2-1-3-5-11)16-12-6-8-13(9-7-12)20(17,18)19/h1-9H,10H2,(H2,15,16)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2326 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -3.66717	SlogP: 1.99944	Reactive groups: 1

Topological Properties
Globularity: 0.0619256	Sterimol/B1: 2.93024	Sterimol/B2: 3.23065	Sterimol/B3: 4.13769
Sterimol/B4: 5.4461	Sterimol/L: 16.1694

Surface and Volume Properties
Accessible surface: 511.146	Positive charged surface: 271.54	Negative charged surface: 239.605	Volume: 257.125
Hydrophobic surface: 344.248	Hydrophilic surface: 166.898

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02409794
NCID-ZINC04822907