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MMsINC code: MMs00424723

Type: Ionized
Formula: C₁₂H₁₁N₂O₃S-

SMILES:

S1CC(NC1c1ccccc1OCC#N)C(=O)[O-]

InChI:

InChI=1/C12H12N2O3S/c13-5-6-17-10-4-2-1-3-8(10)11-14-9(7-18-11)12(15)16/h1-4,9,11,14H,6-7H2,(H,15,16)/p-1/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7194 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.83087	SlogP: 0.137984	Reactive groups: 0

Topological Properties
Globularity: 0.0989202	Sterimol/B1: 2.51671	Sterimol/B2: 3.13052	Sterimol/B3: 3.90059
Sterimol/B4: 9.21182	Sterimol/L: 12.3829

Surface and Volume Properties
Accessible surface: 460.425	Positive charged surface: 245.455	Negative charged surface: 214.97	Volume: 234.375
Hydrophobic surface: 233.01	Hydrophilic surface: 227.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00424722
ASINEX-ZINC04992616