MMsINC Database Search


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MMsINC code: MMs00718303

Type: Neutral
Formula: C₁₃H₁₈N₂OS

SMILES:

S=C(NC(=O)c1ccccc1)NCCC(C)C

InChI:

InChI=1/C13H18N2OS/c1-10(2)8-9-14-13(17)15-12(16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6834 kcal/mol

Physical Properties
Molecular Weight: 250.366 g/mol	logS: -4.55392	SlogP: 2.337	Reactive groups: 0

Topological Properties
Globularity: 0.019798	Sterimol/B1: 2.4063	Sterimol/B2: 3.6622	Sterimol/B3: 3.77955
Sterimol/B4: 5.08196	Sterimol/L: 17.0685

Surface and Volume Properties
Accessible surface: 508.125	Positive charged surface: 303.051	Negative charged surface: 205.074	Volume: 251.25
Hydrophobic surface: 349.475	Hydrophilic surface: 158.65

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.