MMsINC Database Search


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MMsINC code: MMs00011953

Type: Ionized
Formula: C₁₂H₁₄NO₃S-

SMILES:

S(CCC(NC(=O)c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8585 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -2.98095	SlogP: 0.288	Reactive groups: 0

Topological Properties
Globularity: 0.120434	Sterimol/B1: 2.06655	Sterimol/B2: 3.34505	Sterimol/B3: 4.07381
Sterimol/B4: 8.45639	Sterimol/L: 13.2614

Surface and Volume Properties
Accessible surface: 483.716	Positive charged surface: 244.919	Negative charged surface: 238.797	Volume: 237.75
Hydrophobic surface: 330.343	Hydrophilic surface: 153.373

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

MMs00011952
ACROSORGANICS-ZINC01782160