MMsINC Database Search


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MMsINC code: MMs02568501

Type: Ionized
Formula: C₁₄H₁₃N₂O₃S-

SMILES:

S1C(C=C(C(=O)NC(C(=O)[O-])C)C1=N)c1ccccc1

InChI:

InChI=1/C14H14N2O3S/c1-8(14(18)19)16-13(17)10-7-11(20-12(10)15)9-5-3-2-4-6-9/h2-8,11,15H,1H3,(H,16,17)(H,18,19)/p-1/b15-12+/t8-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8686 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -4.35871	SlogP: 0.72827	Reactive groups: 0

Topological Properties
Globularity: 0.0947512	Sterimol/B1: 2.96263	Sterimol/B2: 4.54453	Sterimol/B3: 4.54463
Sterimol/B4: 5.77063	Sterimol/L: 14.4319

Surface and Volume Properties
Accessible surface: 504.292	Positive charged surface: 244.478	Negative charged surface: 259.814	Volume: 260.625
Hydrophobic surface: 272.301	Hydrophilic surface: 231.991

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02568497
OTAVA-ZINC01930630