MMsINC Database Search


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MMsINC code: MMs01394823

Type: Ionized
Formula: C₁₄H₁₁N₄O₃S-

SMILES:

S(=O)([O-])(=[NH])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,(H4,16,17,18,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2764 kcal/mol

Physical Properties
Molecular Weight: 315.333 g/mol	logS: -3.85398	SlogP: 2.17388	Reactive groups: 0

Topological Properties
Globularity: 0.010986	Sterimol/B1: 2.87524	Sterimol/B2: 3.34278	Sterimol/B3: 3.44649
Sterimol/B4: 6.35375	Sterimol/L: 17.2858

Surface and Volume Properties
Accessible surface: 531.972	Positive charged surface: 236.829	Negative charged surface: 295.143	Volume: 271.875
Hydrophobic surface: 306.28	Hydrophilic surface: 225.692

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs01394822
ENAMINE-ZINC03359263