MMsINC Database Search


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MMsINC code: MMs00522257

Type: Neutral
Formula: C₁₃H₁₉NOS

SMILES:

s1cccc1CCNC(=O)C1CCCCC1

InChI:

InChI=1/C13H19NOS/c15-13(11-5-2-1-3-6-11)14-9-8-12-7-4-10-16-12/h4,7,10-11H,1-3,5-6,8-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3889 kcal/mol

Physical Properties
Molecular Weight: 237.367 g/mol	logS: -3.25367	SlogP: 2.98707	Reactive groups: 0

Topological Properties
Globularity: 0.0487827	Sterimol/B1: 2.29933	Sterimol/B2: 3.70218	Sterimol/B3: 4.06549
Sterimol/B4: 4.28304	Sterimol/L: 16.2113

Surface and Volume Properties
Accessible surface: 488.134	Positive charged surface: 322.738	Negative charged surface: 165.396	Volume: 242.125
Hydrophobic surface: 450.435	Hydrophilic surface: 37.699

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.