MMsINC Database Search


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MMsINC code: MMs00484612

Type: Ionized
Formula: C₁₂H₁₄NO₃S-

SMILES:

SCC(Cc1ccccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9084 kcal/mol

Physical Properties
Molecular Weight: 252.314 g/mol	logS: -2.59371	SlogP: -0.35883	Reactive groups: 1

Topological Properties
Globularity: 0.115988	Sterimol/B1: 3.32352	Sterimol/B2: 3.94255	Sterimol/B3: 4.13175
Sterimol/B4: 4.97247	Sterimol/L: 15.2413

Surface and Volume Properties
Accessible surface: 482.942	Positive charged surface: 254.902	Negative charged surface: 228.04	Volume: 236.875
Hydrophobic surface: 310.172	Hydrophilic surface: 172.77

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:

MMs00484611
BACHEM-ZINC03872335