MMsINC Database Search


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MMsINC code: MMs02209873

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(=O)(=O)(\N=C(\NN)/c1ccccc1)c1ccccc1

InChI:

InChI=1/C13H13N3O2S/c14-15-13(11-7-3-1-4-8-11)16-19(17,18)12-9-5-2-6-10-12/h1-10H,14H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7597 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -3.75865	SlogP: 1.2854	Reactive groups: 0

Topological Properties
Globularity: 0.0768154	Sterimol/B1: 2.943	Sterimol/B2: 3.66929	Sterimol/B3: 3.67164
Sterimol/B4: 6.88481	Sterimol/L: 14.6597

Surface and Volume Properties
Accessible surface: 491.506	Positive charged surface: 259.803	Negative charged surface: 231.703	Volume: 245.375
Hydrophobic surface: 360.95	Hydrophilic surface: 130.556

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.