MMsINC Database Search


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MMsINC code: MMs03203537

Type: Neutral
Formula: C₁₄H₁₃N₃O₃S

SMILES:

S(=O)(=O)(C)c1cc(OC)c(cc1)-c1[nH]c2c(n1)cncc2

InChI:

InChI=1/C14H13N3O3S/c1-20-13-7-9(21(2,18)19)3-4-10(13)14-16-11-5-6-15-8-12(11)17-14/h3-8H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3147 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -3.42317	SlogP: 2.037	Reactive groups: 0

Topological Properties
Globularity: 0.031467	Sterimol/B1: 2.39071	Sterimol/B2: 2.9704	Sterimol/B3: 3.28444
Sterimol/B4: 7.29511	Sterimol/L: 16.1017

Surface and Volume Properties
Accessible surface: 520.958	Positive charged surface: 346.853	Negative charged surface: 174.105	Volume: 263.25
Hydrophobic surface: 406.061	Hydrophilic surface: 114.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs03203538
PUBCHEM-ZINC05115733