MMsINC Database Search


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MMsINC code: MMs03211010

Type: Ionized
Formula: C₁₂H₁₄NO₃S-

SMILES:

SCC(NC(=O)CC(=O)[O-])Cc1ccccc1

InChI:

InChI=1/C12H15NO3S/c14-11(7-12(15)16)13-10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(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)=13.8126 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -2.71915	SlogP: -0.21633	Reactive groups: 1

Topological Properties
Globularity: 0.201766	Sterimol/B1: 3.5742	Sterimol/B2: 3.79997	Sterimol/B3: 4.3903
Sterimol/B4: 5.7792	Sterimol/L: 11.5594

Surface and Volume Properties
Accessible surface: 448.592	Positive charged surface: 226.419	Negative charged surface: 222.173	Volume: 235.75
Hydrophobic surface: 280.232	Hydrophilic surface: 168.36

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:

MMs03211009
PUBCHEM-ZINC05138995