MMsINC Database Search


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MMsINC code: MMs00862743

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C15H13N3O2S/c19-21(20,18-11-13-7-1-2-9-16-13)14-8-3-5-12-6-4-10-17-15(12)14/h1-10,18H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5139 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -2.47408	SlogP: 2.3747	Reactive groups: 0

Topological Properties
Globularity: 0.124069	Sterimol/B1: 2.50305	Sterimol/B2: 4.8736	Sterimol/B3: 5.75271
Sterimol/B4: 5.91295	Sterimol/L: 14.1826

Surface and Volume Properties
Accessible surface: 501.703	Positive charged surface: 280.194	Negative charged surface: 216.322	Volume: 265.125
Hydrophobic surface: 403.317	Hydrophilic surface: 98.386

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.