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MMsINC code: MMs02264388

Type: Ionized
Formula: C₁₂H₁₁N₂O₃S-

SMILES:

S(CC(NC(=O)c1ccccc1)C(=O)[O-])CC#N

InChI:

InChI=1/C12H12N2O3S/c13-6-7-18-8-10(12(16)17)14-11(15)9-4-2-1-3-5-9/h1-5,10H,7-8H2,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6444 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -3.15655	SlogP: -0.208316	Reactive groups: 0

Topological Properties
Globularity: 0.129195	Sterimol/B1: 3.44219	Sterimol/B2: 4.41806	Sterimol/B3: 5.31556
Sterimol/B4: 6.14072	Sterimol/L: 13.6055

Surface and Volume Properties
Accessible surface: 494.168	Positive charged surface: 244.129	Negative charged surface: 250.04	Volume: 237.875
Hydrophobic surface: 262.563	Hydrophilic surface: 231.605

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

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:

MMs02264387
NCID-ZINC01614547