MMsINC Database Search


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MMsINC code: MMs00498935

Type: Neutral
Formula: C₁₃H₁₄N₂S

SMILES:

S\1C=C2N(CCC2)/C/1=N/c1ccc(cc1)C

InChI:

InChI=1/C13H14N2S/c1-10-4-6-11(7-5-10)14-13-15-8-2-3-12(15)9-16-13/h4-7,9H,2-3,8H2,1H3/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7758 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -3.22129	SlogP: 3.66652	Reactive groups: 0

Topological Properties
Globularity: 0.0348918	Sterimol/B1: 2.65354	Sterimol/B2: 3.21819	Sterimol/B3: 4.16688
Sterimol/B4: 4.2674	Sterimol/L: 14.3523

Surface and Volume Properties
Accessible surface: 459.448	Positive charged surface: 281.825	Negative charged surface: 177.624	Volume: 227.75
Hydrophobic surface: 401.1	Hydrophilic surface: 58.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.