MMsINC Database Search


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MMsINC code: MMs02409406

Type: Ionized
Formula: C₁₁H₁₂NO₄S-

SMILES:

SCC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C11H13NO4S/c13-10(14)9(7-17)12-11(15)16-6-8-4-2-1-3-5-8/h1-5,9,17H,6-7H2,(H,12,15)(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0834 kcal/mol

Physical Properties
Molecular Weight: 254.286 g/mol	logS: -2.85258	SlogP: 0.2275	Reactive groups: 1

Topological Properties
Globularity: 0.0944472	Sterimol/B1: 3.30398	Sterimol/B2: 3.82041	Sterimol/B3: 4.16629
Sterimol/B4: 4.92777	Sterimol/L: 14.3401

Surface and Volume Properties
Accessible surface: 472.951	Positive charged surface: 236.109	Negative charged surface: 236.842	Volume: 226.875
Hydrophobic surface: 278.436	Hydrophilic surface: 194.515

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:

MMs02409405
NCID-ZINC04809446