MMsINC Database Search


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MMsINC code: MMs02217073

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(=O)(=O)(N\N=C\c1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C13H13N3O2S/c1-11-4-6-13(7-5-11)19(17,18)16-15-10-12-3-2-8-14-9-12/h2-10,16H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5612 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -2.72842	SlogP: 1.70242	Reactive groups: 0

Topological Properties
Globularity: 0.0887145	Sterimol/B1: 2.38859	Sterimol/B2: 2.70531	Sterimol/B3: 4.6688
Sterimol/B4: 7.78304	Sterimol/L: 14.4484

Surface and Volume Properties
Accessible surface: 503.476	Positive charged surface: 297.834	Negative charged surface: 205.643	Volume: 248.625
Hydrophobic surface: 378.618	Hydrophilic surface: 124.858

Pharmacophoric Properties
Hydrogen bond donors: 1	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.