MMsINC Database Search


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MMsINC code: MMs03438468

Type: Neutral
Formula: C₉H₁₃NOS

SMILES:

s1cccc1CNC(=O)C(C)C

InChI:

InChI=1/C9H13NOS/c1-7(2)9(11)10-6-8-4-3-5-12-8/h3-5,7H,6H2,1-2H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.606 kcal/mol

Physical Properties
Molecular Weight: 183.275 g/mol	logS: -1.74858	SlogP: 2.2867	Reactive groups: 0

Topological Properties
Globularity: 0.0789155	Sterimol/B1: 3.2404	Sterimol/B2: 3.32373	Sterimol/B3: 3.44182
Sterimol/B4: 4.1187	Sterimol/L: 13.0171

Surface and Volume Properties
Accessible surface: 401.621	Positive charged surface: 232.074	Negative charged surface: 169.547	Volume: 184.75
Hydrophobic surface: 317.262	Hydrophilic surface: 84.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.