MMsINC Database Search


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MMsINC code: MMs00267067

Type: Neutral
Formula: C₁₄H₁₈N₂OS

SMILES:

S(CCCCCC)C=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C14H18N2OS/c1-2-3-4-7-10-18-14-15-12-9-6-5-8-11(12)13(17)16-14/h5-6,8-9H,2-4,7,10H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.02351 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -5.31393	SlogP: 3.731	Reactive groups: 0

Topological Properties
Globularity: 0.0135267	Sterimol/B1: 2.37525	Sterimol/B2: 2.37669	Sterimol/B3: 4.38188
Sterimol/B4: 5.19146	Sterimol/L: 17.1185

Surface and Volume Properties
Accessible surface: 524.879	Positive charged surface: 342.173	Negative charged surface: 182.706	Volume: 260.25
Hydrophobic surface: 381.894	Hydrophilic surface: 142.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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.