MMsINC Database Search


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MMsINC code: MMs01332916

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)Nc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.476 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -6.28532	SlogP: 4.8215	Reactive groups: 0

Topological Properties
Globularity: 0.0358876	Sterimol/B1: 2.53556	Sterimol/B2: 4.40055	Sterimol/B3: 4.6149
Sterimol/B4: 5.15169	Sterimol/L: 17.1633

Surface and Volume Properties
Accessible surface: 577.149	Positive charged surface: 347.066	Negative charged surface: 230.083	Volume: 310.375
Hydrophobic surface: 416.598	Hydrophilic surface: 160.551

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.