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MMsINC code: MMs01152095

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

s1c2n(Cc3ccc(cc3)C)c(cc2cc1)C(=O)NCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1431 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -5.05689	SlogP: 4.46572	Reactive groups: 0

Topological Properties
Globularity: 0.0912395	Sterimol/B1: 2.97523	Sterimol/B2: 3.94711	Sterimol/B3: 4.32775
Sterimol/B4: 8.65213	Sterimol/L: 14.9442

Surface and Volume Properties
Accessible surface: 578.293	Positive charged surface: 339.509	Negative charged surface: 231.976	Volume: 311.5
Hydrophobic surface: 511.346	Hydrophilic surface: 66.947

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