MMsINC Database Search


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MMsINC code: MMs01229760

Type: Ionized
Formula: C₁₀H₉N₂O₂S-

SMILES:

S(Cc1[nH]c2c(n1)cccc2)CC(=O)[O-]

InChI:

InChI=1/C10H10N2O2S/c13-10(14)6-15-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6081 kcal/mol

Physical Properties
Molecular Weight: 221.26 g/mol	logS: -2.85813	SlogP: 0.8124	Reactive groups: 0

Topological Properties
Globularity: 0.0214181	Sterimol/B1: 2.80616	Sterimol/B2: 3.01138	Sterimol/B3: 3.22484
Sterimol/B4: 4.86022	Sterimol/L: 14.4181

Surface and Volume Properties
Accessible surface: 425.617	Positive charged surface: 212.856	Negative charged surface: 212.761	Volume: 196.25
Hydrophobic surface: 256.964	Hydrophilic surface: 168.653

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01229759
ENAMINE-ZINC00394828