MMsINC Database Search


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MMsINC code: MMs00273188

Type: Neutral
Formula: C₁₃H₁₄N₂S

SMILES:

S(C)c1ccc(cc1)CNc1ncccc1

InChI:

InChI=1/C13H14N2S/c1-16-12-7-5-11(6-8-12)10-15-13-4-2-3-9-14-13/h2-9H,10H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8616 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -3.02376	SlogP: 3.682	Reactive groups: 0

Topological Properties
Globularity: 0.0609773	Sterimol/B1: 2.31876	Sterimol/B2: 3.2144	Sterimol/B3: 3.56174
Sterimol/B4: 4.92242	Sterimol/L: 16.4208

Surface and Volume Properties
Accessible surface: 470.361	Positive charged surface: 279.757	Negative charged surface: 190.603	Volume: 230.75
Hydrophobic surface: 377.641	Hydrophilic surface: 92.72

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00273189
ASINEX-ZINC02489427