MMsINC Database Search


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MMsINC code: MMs03576829

Type: Neutral
Formula: C₁₂H₁₇NO₂S

SMILES:

s1cccc1C(N1CCCC1C(O)=O)CC

InChI:

InChI=1/C12H17NO2S/c1-2-9(11-6-4-8-16-11)13-7-3-5-10(13)12(14)15/h4,6,8-10H,2-3,5,7H2,1H3,(H,14,15)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.399 kcal/mol

Physical Properties
Molecular Weight: 239.339 g/mol	logS: -2.1402	SlogP: 2.8437	Reactive groups: 0

Topological Properties
Globularity: 0.232934	Sterimol/B1: 2.3045	Sterimol/B2: 2.78256	Sterimol/B3: 4.59736
Sterimol/B4: 7.43275	Sterimol/L: 11.3364

Surface and Volume Properties
Accessible surface: 426.37	Positive charged surface: 267.252	Negative charged surface: 159.119	Volume: 227
Hydrophobic surface: 342.64	Hydrophilic surface: 83.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.