MMsINC Database Search


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MMsINC code: MMs00003184

Type: Neutral
Formula: C₁₄H₁₁N₃O₃S

SMILES:

s1cccc1C(=O)c1cc2[nH]c(nc2cc1)NC(OC)=O

InChI:

InChI=1/C14H11N3O3S/c1-20-14(19)17-13-15-9-5-4-8(7-10(9)16-13)12(18)11-3-2-6-21-11/h2-7H,1H3,(H2,15,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5756 kcal/mol

Physical Properties
Molecular Weight: 301.326 g/mol	logS: -4.56471	SlogP: 3.0337	Reactive groups: 0

Topological Properties
Globularity: 0.0125681	Sterimol/B1: 2.47714	Sterimol/B2: 3.04985	Sterimol/B3: 3.47443
Sterimol/B4: 7.54046	Sterimol/L: 16.1452

Surface and Volume Properties
Accessible surface: 514.552	Positive charged surface: 294.102	Negative charged surface: 220.45	Volume: 259.625
Hydrophobic surface: 355.392	Hydrophilic surface: 159.16

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.