MMsINC Database Search


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MMsINC code: MMs03256002

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1c2ncccc2ccc1

InChI:

InChI=1/C15H13N3O2S/c1-11-5-3-10-17-15(11)18-21(19,20)13-8-2-6-12-7-4-9-16-14(12)13/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9863 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -2.84885	SlogP: 2.73902	Reactive groups: 0

Topological Properties
Globularity: 0.207328	Sterimol/B1: 3.08383	Sterimol/B2: 3.52904	Sterimol/B3: 4.8941
Sterimol/B4: 6.90453	Sterimol/L: 12.0188

Surface and Volume Properties
Accessible surface: 487.472	Positive charged surface: 287.157	Negative charged surface: 195.955	Volume: 264.75
Hydrophobic surface: 407.573	Hydrophilic surface: 79.899

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.