MMsINC Database Search


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MMsINC code: MMs02061535

Type: Neutral
Formula: C₁₄H₁₁N₃O₂S

SMILES:

s1cccc1CNC(=O)C(=O)Nc1ccccc1C#N

InChI:

InChI=1/C14H11N3O2S/c15-8-10-4-1-2-6-12(10)17-14(19)13(18)16-9-11-5-3-7-20-11/h1-7H,9H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4383 kcal/mol

Physical Properties
Molecular Weight: 285.327 g/mol	logS: -3.68504	SlogP: 2.14108	Reactive groups: 0

Topological Properties
Globularity: 0.0299911	Sterimol/B1: 3.05378	Sterimol/B2: 3.18521	Sterimol/B3: 3.84953
Sterimol/B4: 6.61056	Sterimol/L: 16.2401

Surface and Volume Properties
Accessible surface: 523.209	Positive charged surface: 254.361	Negative charged surface: 268.847	Volume: 258.75
Hydrophobic surface: 356.391	Hydrophilic surface: 166.818

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.