MMsINC Database Search


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MMsINC code: MMs00083999

Type: Neutral
Formula: C₁₃H₁₄N₂S

SMILES:

s1c2CCCCc2nc1Nc1ccccc1

InChI:

InChI=1/C13H14N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h1-3,6-7H,4-5,8-9H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9474 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -3.40485	SlogP: 3.76544	Reactive groups: 0

Topological Properties
Globularity: 0.0408283	Sterimol/B1: 2.92124	Sterimol/B2: 2.96858	Sterimol/B3: 3.09651
Sterimol/B4: 4.63054	Sterimol/L: 14.1866

Surface and Volume Properties
Accessible surface: 445.883	Positive charged surface: 298.689	Negative charged surface: 147.194	Volume: 225.5
Hydrophobic surface: 397.747	Hydrophilic surface: 48.136

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: no related molecules available.