MMsINC Database Search


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MMsINC code: MMs00789307

Type: Neutral
Formula: C₁₃H₁₄N₂OS

SMILES:

S(CC(C)=C)C1=Nc2c(cccc2)C(=O)N1C

InChI:

InChI=1/C13H14N2OS/c1-9(2)8-17-13-14-11-7-5-4-6-10(11)12(16)15(13)3/h4-7H,1,8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4076 kcal/mol

Physical Properties
Molecular Weight: 246.334 g/mol	logS: -3.64648	SlogP: 3.069	Reactive groups: 0

Topological Properties
Globularity: 0.0547669	Sterimol/B1: 2.08103	Sterimol/B2: 4.57551	Sterimol/B3: 4.70188
Sterimol/B4: 5.61285	Sterimol/L: 14.0631

Surface and Volume Properties
Accessible surface: 473.488	Positive charged surface: 296.425	Negative charged surface: 177.062	Volume: 240.25
Hydrophobic surface: 364.769	Hydrophilic surface: 108.719

Pharmacophoric Properties
Hydrogen bond donors: 0	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.