MMsINC Database Search


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MMsINC code: MMs00065874

Type: Ionized
Formula: C₁₀H₁₀NO₃S-

SMILES:

S1CC(NC1c1cc(O)ccc1)C(=O)[O-]

InChI:

InChI=1/C10H11NO3S/c12-7-3-1-2-6(4-7)9-11-8(5-15-9)10(13)14/h1-4,8-9,11-12H,5H2,(H,13,14)/p-1/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9666 kcal/mol

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

Topological Properties
Globularity: 0.100499	Sterimol/B1: 3.06349	Sterimol/B2: 3.19298	Sterimol/B3: 3.72476
Sterimol/B4: 5.26218	Sterimol/L: 11.7321

Surface and Volume Properties
Accessible surface: 392.168	Positive charged surface: 200.227	Negative charged surface: 191.941	Volume: 196.25
Hydrophobic surface: 208.653	Hydrophilic surface: 183.515

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:

MMs00065873
ASINEX-ZINC00053468