MMsINC Database Search


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MMsINC code: MMs00119383

Type: Ionized
Formula: C₁₁H₈NO₃S-

SMILES:

S1CC(N2C1c1c(cccc1)C2=O)C(=O)[O-]

InChI:

InChI=1/C11H9NO3S/c13-9-6-3-1-2-4-7(6)10-12(9)8(5-16-10)11(14)15/h1-4,8,10H,5H2,(H,14,15)/p-1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7079 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.82516	SlogP: 0.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0948359	Sterimol/B1: 3.21058	Sterimol/B2: 3.64285	Sterimol/B3: 3.91462
Sterimol/B4: 5.30316	Sterimol/L: 12.4469

Surface and Volume Properties
Accessible surface: 397.945	Positive charged surface: 188.824	Negative charged surface: 209.122	Volume: 196.5
Hydrophobic surface: 233.251	Hydrophilic surface: 164.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00119382
ASINEX-ZINC00329121