MMsINC Database Search


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MMsINC code: MMs02554951

Type: Neutral
Formula: C₁₄H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NNc1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H15N3O3S/c1-11(18)15-12-7-9-14(10-8-12)21(19,20)17-16-13-5-3-2-4-6-13/h2-10,16-17H,1H3,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4446 kcal/mol

Physical Properties
Molecular Weight: 305.358 g/mol	logS: -3.2361	SlogP: 1.9504	Reactive groups: 0

Topological Properties
Globularity: 0.0309406	Sterimol/B1: 2.32952	Sterimol/B2: 3.61651	Sterimol/B3: 4.20382
Sterimol/B4: 6.1054	Sterimol/L: 17.7857

Surface and Volume Properties
Accessible surface: 535.117	Positive charged surface: 285.187	Negative charged surface: 249.93	Volume: 271.375
Hydrophobic surface: 392.852	Hydrophilic surface: 142.265

Pharmacophoric Properties
Hydrogen bond donors: 3	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.