MMsINC Database Search


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MMsINC code: MMs02369553

Type: Neutral
Formula: C₁₀H₁₃NOS

SMILES:

S=C(NCC(O)C)c1ccccc1

InChI:

InChI=1/C10H13NOS/c1-8(12)7-11-10(13)9-5-3-2-4-6-9/h2-6,8,12H,7H2,1H3,(H,11,13)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7914 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -2.89064	SlogP: 1.3325	Reactive groups: 0

Topological Properties
Globularity: 0.0503891	Sterimol/B1: 3.23847	Sterimol/B2: 3.56859	Sterimol/B3: 3.82496
Sterimol/B4: 4.85386	Sterimol/L: 13.4822

Surface and Volume Properties
Accessible surface: 418.764	Positive charged surface: 233.782	Negative charged surface: 184.981	Volume: 194.625
Hydrophobic surface: 282.726	Hydrophilic surface: 136.038

Pharmacophoric Properties
Hydrogen bond donors: 2	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.