MMsINC Database Search


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MMsINC code: MMs00424722

Type: Neutral
Formula: C₁₂H₁₂N₂O₃S

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)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4387 kcal/mol

Physical Properties
Molecular Weight: 264.305 g/mol	logS: -2.57042	SlogP: 1.47268	Reactive groups: 0

Topological Properties
Globularity: 0.0496911	Sterimol/B1: 2.5549	Sterimol/B2: 3.04943	Sterimol/B3: 3.27043
Sterimol/B4: 9.14394	Sterimol/L: 12.9704

Surface and Volume Properties
Accessible surface: 469.662	Positive charged surface: 273.064	Negative charged surface: 196.599	Volume: 235.875
Hydrophobic surface: 247.123	Hydrophilic surface: 222.539

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00424723
ASINEX-ZINC04992616