MMsINC Database Search


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MMsINC code: MMs01014450

Type: Ionized
Formula: C₁₁H₁₀NO₃S-

SMILES:

S1N(C(CC)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C11H11NO3S/c1-2-8(11(14)15)12-10(13)7-5-3-4-6-9(7)16-12/h3-6,8H,2H2,1H3,(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4417 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -3.49245	SlogP: 0.678	Reactive groups: 0

Topological Properties
Globularity: 0.15637	Sterimol/B1: 2.14609	Sterimol/B2: 2.33339	Sterimol/B3: 4.88401
Sterimol/B4: 5.71275	Sterimol/L: 12.0105

Surface and Volume Properties
Accessible surface: 413.6	Positive charged surface: 199.944	Negative charged surface: 213.656	Volume: 208.375
Hydrophobic surface: 288.751	Hydrophilic surface: 124.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01014449
CHEMDIV-ZINC06751461