MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02579538

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S(CCCc1ccccc1)C=1NCCN=1

InChI:

InChI=1/C12H16N2S/c1-2-5-11(6-3-1)7-4-10-15-12-13-8-9-14-12/h1-3,5-6H,4,7-10H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3526 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.0857	SlogP: 2.31157	Reactive groups: 0

Topological Properties
Globularity: 0.0491858	Sterimol/B1: 3.20353	Sterimol/B2: 3.45461	Sterimol/B3: 3.61717
Sterimol/B4: 3.62257	Sterimol/L: 16.0121

Surface and Volume Properties
Accessible surface: 475.903	Positive charged surface: 328.926	Negative charged surface: 146.977	Volume: 227.125
Hydrophobic surface: 375.796	Hydrophilic surface: 100.107

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.