MMsINC Database Search


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MMsINC code: MMs00069414

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S=C(Nc1ccccc1)N1CCCCC1

InChI:

InChI=1/C12H16N2S/c15-12(14-9-5-2-6-10-14)13-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4312 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.52993	SlogP: 2.8693	Reactive groups: 0

Topological Properties
Globularity: 0.0613837	Sterimol/B1: 3.15675	Sterimol/B2: 3.62879	Sterimol/B3: 3.81821
Sterimol/B4: 4.25015	Sterimol/L: 13.8037

Surface and Volume Properties
Accessible surface: 434.828	Positive charged surface: 283.958	Negative charged surface: 150.87	Volume: 221.625
Hydrophobic surface: 376.494	Hydrophilic surface: 58.334

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.