MMsINC Database Search


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MMsINC code: MMs02992794

Type: Neutral
Formula: C₁₃H₁₃N₃O₂S

SMILES:

S(=O)(=O)(N\N=C\c1ncccc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2176 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -2.88134	SlogP: 1.70242	Reactive groups: 0

Topological Properties
Globularity: 0.0893016	Sterimol/B1: 2.38601	Sterimol/B2: 2.61794	Sterimol/B3: 4.81894
Sterimol/B4: 7.80041	Sterimol/L: 14.4285

Surface and Volume Properties
Accessible surface: 511.021	Positive charged surface: 295.391	Negative charged surface: 215.63	Volume: 248.5
Hydrophobic surface: 386.943	Hydrophilic surface: 124.078

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.