MMsINC Database Search


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MMsINC code: MMs00115424

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

S=C1NC(Cc2ccccc2)C(=O)N1C1CCCCC1

InChI:

InChI=1/C16H20N2OS/c19-15-14(11-12-7-3-1-4-8-12)17-16(20)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-11H2,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7009 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -4.56996	SlogP: 2.64707	Reactive groups: 0

Topological Properties
Globularity: 0.0678893	Sterimol/B1: 3.23767	Sterimol/B2: 3.69355	Sterimol/B3: 3.81205
Sterimol/B4: 4.82574	Sterimol/L: 16.1678

Surface and Volume Properties
Accessible surface: 515.284	Positive charged surface: 310.514	Negative charged surface: 204.77	Volume: 284.375
Hydrophobic surface: 410.231	Hydrophilic surface: 105.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.