MMsINC Database Search


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MMsINC code: MMs01394822

Type: Neutral
Formula: C₁₄H₁₂N₄O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)Nc2ccccc2C#N)cc1

InChI:

InChI=1/C14H12N4O3S/c15-9-10-3-1-2-4-13(10)18-14(19)17-11-5-7-12(8-6-11)22(16,20)21/h1-8H,(H2,16,20,21)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3274 kcal/mol

Physical Properties
Molecular Weight: 316.341 g/mol	logS: -3.82959	SlogP: 1.84968	Reactive groups: 0

Topological Properties
Globularity: 0.039877	Sterimol/B1: 2.93998	Sterimol/B2: 3.17027	Sterimol/B3: 3.30892
Sterimol/B4: 6.45504	Sterimol/L: 16.6003

Surface and Volume Properties
Accessible surface: 535.377	Positive charged surface: 272.629	Negative charged surface: 262.747	Volume: 270.25
Hydrophobic surface: 282.113	Hydrophilic surface: 253.264

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01394823
ENAMINE-ZINC03359263