MMsINC Database Search


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MMsINC code: MMs02404923

Type: Neutral
Formula: C₁₄H₂₀N₂OS

SMILES:

S(CCCC(=O)c1c(cc(cc1C)C)C)C(N)=N

InChI:

InChI=1/C14H20N2OS/c1-9-7-10(2)13(11(3)8-9)12(17)5-4-6-18-14(15)16/h7-8H,4-6H2,1-3H3,(H3,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5687 kcal/mol

Physical Properties
Molecular Weight: 264.393 g/mol	logS: -4.7224	SlogP: 3.20143	Reactive groups: 0

Topological Properties
Globularity: 0.0580041	Sterimol/B1: 1.70918	Sterimol/B2: 4.63127	Sterimol/B3: 4.85494
Sterimol/B4: 5.89113	Sterimol/L: 17.2167

Surface and Volume Properties
Accessible surface: 525.133	Positive charged surface: 317.26	Negative charged surface: 207.874	Volume: 269.375
Hydrophobic surface: 346.257	Hydrophilic surface: 178.876

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.