MMsINC Database Search


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MMsINC code: MMs02225583

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

S1CCNC1(Cc1ccc(O)cc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO3S/c13-9-3-1-8(2-4-9)7-11(10(14)15)12-5-6-16-11/h1-4,12-13H,5-7H2,(H,14,15)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4742 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.27787	SlogP: -0.28273	Reactive groups: 0

Topological Properties
Globularity: 0.104981	Sterimol/B1: 3.05153	Sterimol/B2: 3.46779	Sterimol/B3: 3.89625
Sterimol/B4: 5.07895	Sterimol/L: 12.9407

Surface and Volume Properties
Accessible surface: 416.375	Positive charged surface: 247.183	Negative charged surface: 169.192	Volume: 214.375
Hydrophobic surface: 258.813	Hydrophilic surface: 157.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02225582
NCID-ZINC01563836