MMsINC Database Search


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MMsINC code: MMs01978791

Type: Neutral
Formula: C₁₂H₁₄N₂OS

SMILES:

S(C)C1=NCCN1C(=O)c1cc(ccc1)C

InChI:

InChI=1/C12H14N2OS/c1-9-4-3-5-10(8-9)11(15)14-7-6-13-12(14)16-2/h3-5,8H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9595 kcal/mol

Physical Properties
Molecular Weight: 234.323 g/mol	logS: -3.5777	SlogP: 2.16982	Reactive groups: 0

Topological Properties
Globularity: 0.0196403	Sterimol/B1: 2.49867	Sterimol/B2: 2.52722	Sterimol/B3: 2.77474
Sterimol/B4: 5.71053	Sterimol/L: 13.9258

Surface and Volume Properties
Accessible surface: 446.587	Positive charged surface: 279.062	Negative charged surface: 167.525	Volume: 225.375
Hydrophobic surface: 367.431	Hydrophilic surface: 79.156

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.