MMsINC Database Search


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MMsINC code: MMs00074340

Type: Neutral
Formula: C₁₁H₁₀N₂O₃S

SMILES:

S(CCC(O)=O)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C11H10N2O3S/c14-9(15)5-6-17-11-12-8-4-2-1-3-7(8)10(16)13-11/h1-4H,5-6H2,(H,14,15)(H,12,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.6876 kcal/mol

Physical Properties
Molecular Weight: 250.278 g/mol	logS: -3.11705	SlogP: 1.6254	Reactive groups: 0

Topological Properties
Globularity: 0.00986928	Sterimol/B1: 2.37369	Sterimol/B2: 2.37642	Sterimol/B3: 3.44588
Sterimol/B4: 5.8645	Sterimol/L: 14.4778

Surface and Volume Properties
Accessible surface: 448.393	Positive charged surface: 248.126	Negative charged surface: 200.267	Volume: 215
Hydrophobic surface: 233.359	Hydrophilic surface: 215.034

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00074341
ASINEX-ZINC00097889