MMsINC Database Search


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MMsINC code: MMs02140994

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1c2c(cc1NC(=O)Nc1ncc(cc1)C)cccc2

InChI:

InChI=1/C15H13N3OS/c1-10-6-7-13(16-9-10)17-15(19)18-14-8-11-4-2-3-5-12(11)20-14/h2-9H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5879 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -4.27733	SlogP: 4.24872	Reactive groups: 0

Topological Properties
Globularity: 0.00253242	Sterimol/B1: 2.09539	Sterimol/B2: 2.49731	Sterimol/B3: 2.99276
Sterimol/B4: 5.46984	Sterimol/L: 17.737

Surface and Volume Properties
Accessible surface: 520.017	Positive charged surface: 310.725	Negative charged surface: 204.022	Volume: 263.25
Hydrophobic surface: 444.336	Hydrophilic surface: 75.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.