MMsINC Database Search


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MMsINC code: MMs01074613

Type: Neutral
Formula: C₁₁H₁₂NO₃S+

SMILES:

s1c2c([n+](CCC(O)=O)c1C)cc(O)cc2

InChI:

InChI=1/C11H11NO3S/c1-7-12(5-4-11(14)15)9-6-8(13)2-3-10(9)16-7/h2-3,6H,4-5H2,1H3,(H-,13,14,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8074 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -1.44771	SlogP: 1.94392	Reactive groups: 0

Topological Properties
Globularity: 0.0686449	Sterimol/B1: 2.29375	Sterimol/B2: 2.76463	Sterimol/B3: 2.90785
Sterimol/B4: 7.08603	Sterimol/L: 12.0913

Surface and Volume Properties
Accessible surface: 426.863	Positive charged surface: 242.859	Negative charged surface: 184.004	Volume: 210.875
Hydrophobic surface: 266.366	Hydrophilic surface: 160.497

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01074614
CHEMSTAR-ZINC00302373