MMsINC Database Search


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MMsINC code: MMs01385726

Type: Tautomer
Formula: C₁₃H₁₆NO₃S-

SMILES:

S(CCC(NC(=O)c1cc(ccc1)C)C(=O)[O-])C

InChI:

InChI=1/C13H17NO3S/c1-9-4-3-5-10(8-9)12(15)14-11(13(16)17)6-7-18-2/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.09 kcal/mol

Physical Properties
Molecular Weight: 266.341 g/mol	logS: -3.45487	SlogP: 0.59642	Reactive groups: 0

Topological Properties
Globularity: 0.113126	Sterimol/B1: 2.34411	Sterimol/B2: 3.95854	Sterimol/B3: 5.0792
Sterimol/B4: 6.87728	Sterimol/L: 13.6526

Surface and Volume Properties
Accessible surface: 509.897	Positive charged surface: 271.637	Negative charged surface: 238.26	Volume: 256.375
Hydrophobic surface: 356.081	Hydrophilic surface: 153.816

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:

MMs01385725
ENAMINE-ZINC03345125