MMsINC Database Search


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MMsINC code: MMs03430988

Type: Neutral
Formula: C₁₀H₁₃NO₂S

SMILES:

SCC(N)C(OCc1ccccc1)=O

InChI:

InChI=1/C10H13NO2S/c11-9(7-14)10(12)13-6-8-4-2-1-3-5-8/h1-5,9,14H,6-7,11H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5363 kcal/mol

Physical Properties
Molecular Weight: 211.285 g/mol	logS: -2.44643	SlogP: 1.2533	Reactive groups: 1

Topological Properties
Globularity: 0.0836821	Sterimol/B1: 2.84187	Sterimol/B2: 3.50428	Sterimol/B3: 3.96845
Sterimol/B4: 4.15914	Sterimol/L: 13.5263

Surface and Volume Properties
Accessible surface: 443.057	Positive charged surface: 260.445	Negative charged surface: 182.613	Volume: 203
Hydrophobic surface: 302.217	Hydrophilic surface: 140.84

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.