MMsINC Database Search


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MMsINC code: MMs02328010

Type: Neutral
Formula: C₁₄H₁₃N₃O₄S

SMILES:

S(=O)(=O)(NC(O\N=C\c1ncccc1)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H13N3O4S/c1-11-5-7-13(8-6-11)22(19,20)17-14(18)21-16-10-12-4-2-3-9-15-12/h2-10H,1H3,(H,17,18)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3235 kcal/mol

Physical Properties
Molecular Weight: 319.341 g/mol	logS: -3.17119	SlogP: 1.83902	Reactive groups: 0

Topological Properties
Globularity: 0.062606	Sterimol/B1: 2.30375	Sterimol/B2: 2.64881	Sterimol/B3: 4.81388
Sterimol/B4: 8.07817	Sterimol/L: 16.2559

Surface and Volume Properties
Accessible surface: 562.621	Positive charged surface: 321.807	Negative charged surface: 240.814	Volume: 274.25
Hydrophobic surface: 396.076	Hydrophilic surface: 166.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.