MMsINC Database Search


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MMsINC code: MMs00259669

Type: Neutral
Formula: C₁₃H₁₄N₂S

SMILES:

S(CC=C)c1nc(c2cc(ccc2n1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8768 kcal/mol

Physical Properties
Molecular Weight: 230.335 g/mol	logS: -5.0411	SlogP: 3.52474	Reactive groups: 0

Topological Properties
Globularity: 0.0259419	Sterimol/B1: 2.78565	Sterimol/B2: 2.86824	Sterimol/B3: 3.21361
Sterimol/B4: 6.77166	Sterimol/L: 15.1122

Surface and Volume Properties
Accessible surface: 475.248	Positive charged surface: 267.743	Negative charged surface: 202.195	Volume: 232.75
Hydrophobic surface: 346.083	Hydrophilic surface: 129.165

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.