MMsINC Database Search


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MMsINC code: MMs02692411

Type: Neutral
Formula: C₁₅H₁₃N₃O₂S

SMILES:

S=C(Nc1ccc(cc1)C(=O)N)NC(=O)c1ccccc1

InChI:

InChI=1/C15H13N3O2S/c16-13(19)10-6-8-12(9-7-10)17-15(21)18-14(20)11-4-2-1-3-5-11/h1-9H,(H2,16,19)(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.185 kcal/mol

Physical Properties
Molecular Weight: 299.354 g/mol	logS: -5.07048	SlogP: 1.9123	Reactive groups: 0

Topological Properties
Globularity: 0.0141243	Sterimol/B1: 2.44587	Sterimol/B2: 3.32072	Sterimol/B3: 3.91284
Sterimol/B4: 3.99617	Sterimol/L: 18.0432

Surface and Volume Properties
Accessible surface: 524.441	Positive charged surface: 273.875	Negative charged surface: 250.566	Volume: 269.125
Hydrophobic surface: 309.908	Hydrophilic surface: 214.533

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.