MMsINC Database Search


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MMsINC code: MMs02225582

Type: Neutral
Formula: C₁₁H₁₃NO₃S

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)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.233 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.01742	SlogP: 1.05197	Reactive groups: 0

Topological Properties
Globularity: 0.123804	Sterimol/B1: 2.90584	Sterimol/B2: 3.42635	Sterimol/B3: 3.95699
Sterimol/B4: 4.91212	Sterimol/L: 12.9939

Surface and Volume Properties
Accessible surface: 418.673	Positive charged surface: 279.162	Negative charged surface: 139.512	Volume: 214.125
Hydrophobic surface: 256.837	Hydrophilic surface: 161.836

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02225583
NCID-ZINC01563836