MMsINC Database Search


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MMsINC code: MMs00115750

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1ccccc1OC

InChI:

InChI=1/C15H15N3O2S/c1-10-6-5-9-16-13(10)17-15(21)18-14(19)11-7-3-4-8-12(11)20-2/h3-9H,1-2H3,(H2,16,17,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.433 kcal/mol

Physical Properties
Molecular Weight: 301.37 g/mol	logS: -4.08233	SlogP: 2.52542	Reactive groups: 0

Topological Properties
Globularity: 0.00487325	Sterimol/B1: 2.37495	Sterimol/B2: 2.51261	Sterimol/B3: 2.97795
Sterimol/B4: 6.9561	Sterimol/L: 15.681

Surface and Volume Properties
Accessible surface: 535.126	Positive charged surface: 342.324	Negative charged surface: 192.802	Volume: 278.125
Hydrophobic surface: 427.121	Hydrophilic surface: 108.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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.