MMsINC Database Search


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MMsINC code: MMs02143696

Type: Ionized
Formula: C₁₂H₁₁N₂O₂S-

SMILES:

S(C)c1ncc(n1Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H12N2O2S/c1-17-12-13-7-10(11(15)16)14(12)8-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6699 kcal/mol

Physical Properties
Molecular Weight: 247.298 g/mol	logS: -3.65692	SlogP: 1.2832	Reactive groups: 0

Topological Properties
Globularity: 0.146578	Sterimol/B1: 2.56142	Sterimol/B2: 2.64669	Sterimol/B3: 4.02969
Sterimol/B4: 8.55261	Sterimol/L: 11.616

Surface and Volume Properties
Accessible surface: 439.897	Positive charged surface: 242.552	Negative charged surface: 197.345	Volume: 228.125
Hydrophobic surface: 311.843	Hydrophilic surface: 128.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02143695
MAYBRIDGE-ZINC00159065