MMsINC Database Search


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MMsINC code: MMs00537774

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CCCN=C1Nc1ccc(cc1)CC

InChI:

InChI=1/C12H16N2S/c1-2-10-4-6-11(7-5-10)14-12-13-8-3-9-15-12/h4-7H,2-3,8-9H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9995 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -4.06933	SlogP: 3.15377	Reactive groups: 0

Topological Properties
Globularity: 0.0541913	Sterimol/B1: 2.38963	Sterimol/B2: 3.34927	Sterimol/B3: 3.94103
Sterimol/B4: 4.60395	Sterimol/L: 14.5522

Surface and Volume Properties
Accessible surface: 449.142	Positive charged surface: 320.018	Negative charged surface: 129.124	Volume: 224.125
Hydrophobic surface: 361.065	Hydrophilic surface: 88.077

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.