MMsINC Database Search


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MMsINC code: MMs02878646

Type: Neutral
Formula: C₁₀H₁₃NOS

SMILES:

S(Cc1ccccc1)CCC(=O)N

InChI:

InChI=1/C10H13NOS/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3096 kcal/mol

Physical Properties
Molecular Weight: 195.286 g/mol	logS: -2.5108	SlogP: 2.0616	Reactive groups: 0

Topological Properties
Globularity: 0.054371	Sterimol/B1: 2.26582	Sterimol/B2: 3.61745	Sterimol/B3: 3.61834
Sterimol/B4: 3.68219	Sterimol/L: 15.0178

Surface and Volume Properties
Accessible surface: 428.974	Positive charged surface: 266.373	Negative charged surface: 162.602	Volume: 194.5
Hydrophobic surface: 284.167	Hydrophilic surface: 144.807

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.