MMsINC Database Search


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MMsINC code: MMs03088508

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

s1ccc(NC(=O)c2ccccc2)c1C(=O)NCc1ccncc1

InChI:

InChI=1/C18H15N3O2S/c22-17(14-4-2-1-3-5-14)21-15-8-11-24-16(15)18(23)20-12-13-6-9-19-10-7-13/h1-11H,12H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6211 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -3.81743	SlogP: 3.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0326166	Sterimol/B1: 2.79032	Sterimol/B2: 3.60336	Sterimol/B3: 3.66815
Sterimol/B4: 8.69163	Sterimol/L: 18.1292

Surface and Volume Properties
Accessible surface: 590.294	Positive charged surface: 333.41	Negative charged surface: 256.884	Volume: 311
Hydrophobic surface: 505.12	Hydrophilic surface: 85.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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.