MMsINC Database Search


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MMsINC code: MMs00090500

Type: Neutral
Formula: C₁₃H₁₆N₂OS

SMILES:

S1C2N(CCNC2(C)c2ccccc2)C(=O)C1

InChI:

InChI=1/C13H16N2OS/c1-13(10-5-3-2-4-6-10)12-15(8-7-14-13)11(16)9-17-12/h2-6,12,14H,7-9H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8105 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -2.68946	SlogP: 1.718	Reactive groups: 0

Topological Properties
Globularity: 0.184973	Sterimol/B1: 2.30074	Sterimol/B2: 4.36766	Sterimol/B3: 5.01921
Sterimol/B4: 5.32154	Sterimol/L: 12.6804

Surface and Volume Properties
Accessible surface: 433.676	Positive charged surface: 279.919	Negative charged surface: 153.757	Volume: 235
Hydrophobic surface: 334.544	Hydrophilic surface: 99.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.