MMsINC Database Search


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MMsINC code: MMs02141235

Type: Ionized
Formula: C₁₂H₁₁N₂O₃S-

SMILES:

S(CC(=O)Nc1ccc(cc1)CC#N)CC(=O)[O-]

InChI:

InChI=1/C12H12N2O3S/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-18-8-12(16)17/h1-4H,5,7-8H2,(H,14,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9855 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -3.24754	SlogP: 0.174254	Reactive groups: 0

Topological Properties
Globularity: 0.0320526	Sterimol/B1: 2.65729	Sterimol/B2: 3.29596	Sterimol/B3: 4.11083
Sterimol/B4: 5.38262	Sterimol/L: 16.0589

Surface and Volume Properties
Accessible surface: 502.151	Positive charged surface: 251.831	Negative charged surface: 250.319	Volume: 237.375
Hydrophobic surface: 258.52	Hydrophilic surface: 243.631

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02141234
MAYBRIDGE-ZINC00148565