MMsINC Database Search


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MMsINC code: MMs00273443

Type: Neutral
Formula: C₉H₁₃NOS

SMILES:

S(CCc1ccncc1)CCO

InChI:

InChI=1/C9H13NOS/c11-6-8-12-7-3-9-1-4-10-5-2-9/h1-2,4-5,11H,3,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1832 kcal/mol

Physical Properties
Molecular Weight: 183.275 g/mol	logS: -0.95111	SlogP: 1.34957	Reactive groups: 0

Topological Properties
Globularity: 0.0576479	Sterimol/B1: 2.431	Sterimol/B2: 2.86093	Sterimol/B3: 3.1375
Sterimol/B4: 4.8136	Sterimol/L: 14.1248

Surface and Volume Properties
Accessible surface: 413.936	Positive charged surface: 308.846	Negative charged surface: 105.09	Volume: 186.5
Hydrophobic surface: 311.707	Hydrophilic surface: 102.229

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