MMsINC Database Search


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MMsINC code: MMs00654676

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S

SMILES:

s1c(NC(=O)c2cccnc2)c(cc1Cc1ccccc1)C(=O)N

InChI:

InChI=1/C18H15N3O2S/c19-16(22)15-10-14(9-12-5-2-1-3-6-12)24-18(15)21-17(23)13-7-4-8-20-11-13/h1-8,10-11H,9H2,(H2,19,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9329 kcal/mol

Physical Properties
Molecular Weight: 337.403 g/mol	logS: -4.26971	SlogP: 3.08507	Reactive groups: 0

Topological Properties
Globularity: 0.0594233	Sterimol/B1: 2.29997	Sterimol/B2: 3.3329	Sterimol/B3: 5.47279
Sterimol/B4: 8.05124	Sterimol/L: 16.8209

Surface and Volume Properties
Accessible surface: 574.628	Positive charged surface: 344.641	Negative charged surface: 229.987	Volume: 307.875
Hydrophobic surface: 431.407	Hydrophilic surface: 143.221

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.