MMsINC Database Search


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MMsINC code: MMs00104421

Type: Neutral
Formula: C₁₃H₁₆N₂OS

SMILES:

S=C1NC(C(C)C)C(=O)N1Cc1ccccc1

InChI:

InChI=1/C13H16N2OS/c1-9(2)11-12(16)15(13(17)14-11)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0686 kcal/mol

Physical Properties
Molecular Weight: 248.35 g/mol	logS: -3.7681	SlogP: 2.1943	Reactive groups: 0

Topological Properties
Globularity: 0.0912822	Sterimol/B1: 2.5099	Sterimol/B2: 4.32215	Sterimol/B3: 4.67207
Sterimol/B4: 4.75479	Sterimol/L: 13.707

Surface and Volume Properties
Accessible surface: 463.102	Positive charged surface: 266.859	Negative charged surface: 196.244	Volume: 244.375
Hydrophobic surface: 310.651	Hydrophilic surface: 152.451

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

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.