MMsINC Database Search


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MMsINC code: MMs03677920

Type: Neutral
Formula: C₁₁H₁₃NO₂S

SMILES:

S1CC(NC1Cc1ccccc1)C(O)=O

InChI:

InChI=1/C11H13NO2S/c13-11(14)9-7-15-10(12-9)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7089 kcal/mol

Physical Properties
Molecular Weight: 223.296 g/mol	logS: -2.20414	SlogP: 1.34477	Reactive groups: 0

Topological Properties
Globularity: 0.0621464	Sterimol/B1: 2.87139	Sterimol/B2: 3.4151	Sterimol/B3: 3.61218
Sterimol/B4: 4.15387	Sterimol/L: 14.3438

Surface and Volume Properties
Accessible surface: 426.252	Positive charged surface: 255.379	Negative charged surface: 170.873	Volume: 208.125
Hydrophobic surface: 282.084	Hydrophilic surface: 144.168

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03677921
PUBCHEM-ZINC06344327