MMsINC Database Search


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MMsINC code: MMs03236248

Type: Neutral
Formula: C₁₂H₁₇NS

SMILES:

S=C(NCc1ccccc1)CCCC

InChI:

InChI=1/C12H17NS/c1-2-3-9-12(14)13-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2036 kcal/mol

Physical Properties
Molecular Weight: 207.341 g/mol	logS: -4.00554	SlogP: 3.5602	Reactive groups: 0

Topological Properties
Globularity: 0.0591017	Sterimol/B1: 2.81442	Sterimol/B2: 3.62136	Sterimol/B3: 3.62223
Sterimol/B4: 4.57206	Sterimol/L: 15.8106

Surface and Volume Properties
Accessible surface: 466.363	Positive charged surface: 293.76	Negative charged surface: 172.603	Volume: 223.375
Hydrophobic surface: 370.79	Hydrophilic surface: 95.573

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.