MMsINC Database Search


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MMsINC code: MMs03673159

Type: Ionized
Formula: C₁₁H₁₂NO₃S-

SMILES:

S(CC1OCCC1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C11H13NO3S/c13-11(14)9-4-1-5-12-10(9)16-7-8-3-2-6-15-8/h1,4-5,8H,2-3,6-7H2,(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3945 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.38427	SlogP: 0.7162	Reactive groups: 0

Topological Properties
Globularity: 0.0651972	Sterimol/B1: 2.98135	Sterimol/B2: 3.37978	Sterimol/B3: 3.62088
Sterimol/B4: 6.18023	Sterimol/L: 13.1506

Surface and Volume Properties
Accessible surface: 447.14	Positive charged surface: 278.152	Negative charged surface: 168.988	Volume: 215.625
Hydrophobic surface: 313.554	Hydrophilic surface: 133.586

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03673158
PUBCHEM-ZINC06321413