MMsINC Database Search


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MMsINC code: MMs00740295

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

S=C(NC(=O)c1ccc(cc1)C)NCCCC

InChI:

InChI=1/C13H18N2OS/c1-3-4-9-14-13(17)15-12(16)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4912 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -4.51262	SlogP: 2.39942	Reactive groups: 0

Topological Properties
Globularity: 0.0102309	Sterimol/B1: 2.37512	Sterimol/B2: 2.51207	Sterimol/B3: 2.87722
Sterimol/B4: 5.92645	Sterimol/L: 18.1687

Surface and Volume Properties
Accessible surface: 513.699	Positive charged surface: 318.762	Negative charged surface: 194.936	Volume: 253.125
Hydrophobic surface: 375.493	Hydrophilic surface: 138.206

Pharmacophoric Properties
Hydrogen bond donors: 2	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.