MMsINC Database Search


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MMsINC code: MMs00007540

Type: Neutral
Formula: C₁₂H₁₅NO₃S

SMILES:

S(Cc1ccccc1)CC(NC(=O)C)C(O)=O

InChI:

InChI=1/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1888 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -2.52609	SlogP: 1.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0750509	Sterimol/B1: 2.1242	Sterimol/B2: 3.27843	Sterimol/B3: 3.61934
Sterimol/B4: 7.58957	Sterimol/L: 13.9654

Surface and Volume Properties
Accessible surface: 498.093	Positive charged surface: 294.861	Negative charged surface: 203.232	Volume: 241.125
Hydrophobic surface: 338.793	Hydrophilic surface: 159.3

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

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Ions/Tautomers related molecules

MMs00007541
ACROSORGANICS-ZINC00399461