MMsINC Database Search


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MMsINC code: MMs01242676

Type: Neutral
Formula: C₁₂H₁₁N₃O₂S

SMILES:

S(=O)(=O)(N\N=C\c1ccncc1)c1ccccc1

InChI:

InChI=1/C12H11N3O2S/c16-18(17,12-4-2-1-3-5-12)15-14-10-11-6-8-13-9-7-11/h1-10,15H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1031 kcal/mol

Physical Properties
Molecular Weight: 261.305 g/mol	logS: -2.2545	SlogP: 1.394	Reactive groups: 0

Topological Properties
Globularity: 0.101829	Sterimol/B1: 2.60836	Sterimol/B2: 2.85101	Sterimol/B3: 5.08337
Sterimol/B4: 6.56365	Sterimol/L: 13.5094

Surface and Volume Properties
Accessible surface: 476.347	Positive charged surface: 275.697	Negative charged surface: 200.65	Volume: 233.25
Hydrophobic surface: 349.571	Hydrophilic surface: 126.776

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.