MMsINC Database Search


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MMsINC code: MMs03524127

Type: Neutral
Formula: C₉H₁₃NO₂S

SMILES:

s1c(ccc1C)C(CC(O)=O)CN

InChI:

InChI=1/C9H13NO2S/c1-6-2-3-8(13-6)7(5-10)4-9(11)12/h2-3,7H,4-5,10H2,1H3,(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6572 kcal/mol

Physical Properties
Molecular Weight: 199.274 g/mol	logS: -0.98365	SlogP: 1.57352	Reactive groups: 0

Topological Properties
Globularity: 0.15464	Sterimol/B1: 2.50754	Sterimol/B2: 3.65396	Sterimol/B3: 4.64313
Sterimol/B4: 5.72814	Sterimol/L: 11.4884

Surface and Volume Properties
Accessible surface: 400.136	Positive charged surface: 254.561	Negative charged surface: 145.575	Volume: 189.75
Hydrophobic surface: 253.739	Hydrophilic surface: 146.397

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.