MMsINC Database Search


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MMsINC code: MMs00700813

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S=C(Nc1ccc(cc1)CCCC)NC(=O)c1ccccc1

InChI:

InChI=1/C18H20N2OS/c1-2-3-7-14-10-12-16(13-11-14)19-18(22)20-17(21)15-8-5-4-6-9-15/h4-6,8-13H,2-3,7H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.765 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -6.83794	SlogP: 4.15597	Reactive groups: 0

Topological Properties
Globularity: 0.0257848	Sterimol/B1: 2.43047	Sterimol/B2: 3.51326	Sterimol/B3: 4.24076
Sterimol/B4: 4.66526	Sterimol/L: 20.8576

Surface and Volume Properties
Accessible surface: 593.224	Positive charged surface: 354.596	Negative charged surface: 238.628	Volume: 312.5
Hydrophobic surface: 463.753	Hydrophilic surface: 129.471

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.