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MMsINC code: MMs02914713

Type: Neutral
Formula: C₂₃H₂₃NOS

SMILES:

S(C(C(=O)NCCCc1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NOS/c25-23(24-18-10-13-19-11-4-1-5-12-19)22(20-14-6-2-7-15-20)26-21-16-8-3-9-17-21/h1-9,11-12,14-17,22H,10,13,18H2,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.076 kcal/mol

Physical Properties
Molecular Weight: 361.509 g/mol	logS: -6.37789	SlogP: 5.36447	Reactive groups: 0

Topological Properties
Globularity: 0.0818552	Sterimol/B1: 2.7431	Sterimol/B2: 4.09541	Sterimol/B3: 5.69994
Sterimol/B4: 6.0358	Sterimol/L: 19.1841

Surface and Volume Properties
Accessible surface: 663.289	Positive charged surface: 380.448	Negative charged surface: 282.842	Volume: 368.875
Hydrophobic surface: 600.648	Hydrophilic surface: 62.641

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.