MMsINC Database Search


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MMsINC code: MMs01837654

Type: Neutral
Formula: C₁₂H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1c2cc(ccc2[nH]c1C(O)=O)C)N(C)C

InChI:

InChI=1/C12H15N3O4S/c1-7-4-5-9-8(6-7)10(11(13-9)12(16)17)14-20(18,19)15(2)3/h4-6,13-14H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.26914 kcal/mol

Physical Properties
Molecular Weight: 297.335 g/mol	logS: -1.88187	SlogP: 1.39282	Reactive groups: 0

Topological Properties
Globularity: 0.158638	Sterimol/B1: 2.63359	Sterimol/B2: 3.37254	Sterimol/B3: 4.12436
Sterimol/B4: 7.12337	Sterimol/L: 12.325

Surface and Volume Properties
Accessible surface: 479.809	Positive charged surface: 314.573	Negative charged surface: 162.423	Volume: 254.875
Hydrophobic surface: 306.945	Hydrophilic surface: 172.864

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01837655
IBS-ZINC02342128