MMsINC Database Search


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MMsINC code: MMs00072503

Type: Ionized
Formula: C₁₀H₁₀NO₃S-

SMILES:

S1CC(NC1c1ccccc1O)C(=O)[O-]

InChI:

InChI=1/C10H11NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,9,11-12H,5H2,(H,13,14)/p-1/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7777 kcal/mol

Physical Properties
Molecular Weight: 224.26 g/mol	logS: -2.04117	SlogP: -0.0588	Reactive groups: 0

Topological Properties
Globularity: 0.0844104	Sterimol/B1: 2.55651	Sterimol/B2: 3.06465	Sterimol/B3: 3.47329
Sterimol/B4: 5.93373	Sterimol/L: 12.239

Surface and Volume Properties
Accessible surface: 389.672	Positive charged surface: 193.185	Negative charged surface: 196.487	Volume: 195.125
Hydrophobic surface: 221.717	Hydrophilic surface: 167.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00072502
ASINEX-ZINC00087071