MMsINC Database Search


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MMsINC code: MMs01630966

Type: Neutral
Formula: C₁₆H₂₄N₂S

SMILES:

S=C(N(C(C)C)c1ccccc1)NC1CCCCC1

InChI:

InChI=1/C16H24N2S/c1-13(2)18(15-11-7-4-8-12-15)16(19)17-14-9-5-3-6-10-14/h4,7-8,11-14H,3,5-6,9-10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.476 kcal/mol

Physical Properties
Molecular Weight: 276.448 g/mol	logS: -4.90134	SlogP: 4.1086	Reactive groups: 0

Topological Properties
Globularity: 0.0994254	Sterimol/B1: 2.16935	Sterimol/B2: 2.48424	Sterimol/B3: 4.84713
Sterimol/B4: 7.10939	Sterimol/L: 14.8577

Surface and Volume Properties
Accessible surface: 516.515	Positive charged surface: 328.854	Negative charged surface: 187.661	Volume: 289.375
Hydrophobic surface: 439.093	Hydrophilic surface: 77.422

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.