MMsINC Database Search


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MMsINC code: MMs01060342

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

s1c(ccc1-n1c2c(cc1C)cccc2)C(=O)NC(CC)C

InChI:

InChI=1/C18H20N2OS/c1-4-12(2)19-18(21)16-9-10-17(22-16)20-13(3)11-14-7-5-6-8-15(14)20/h5-12H,4H2,1-3H3,(H,19,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7051 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -4.82629	SlogP: 4.52872	Reactive groups: 0

Topological Properties
Globularity: 0.100267	Sterimol/B1: 2.48924	Sterimol/B2: 4.48645	Sterimol/B3: 6.11405
Sterimol/B4: 6.38963	Sterimol/L: 15.7092

Surface and Volume Properties
Accessible surface: 581.796	Positive charged surface: 330.13	Negative charged surface: 245.549	Volume: 309.875
Hydrophobic surface: 500.566	Hydrophilic surface: 81.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.