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MMsINC code: MMs00120579

Type: Neutral
Formula: C₂₂H₂₁NOS

SMILES:

S(C(C(=O)NCc1ccc(cc1)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NOS/c1-17-12-14-18(15-13-17)16-23-22(24)21(19-8-4-2-5-9-19)25-20-10-6-3-7-11-20/h2-15,21H,16H2,1H3,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.397 kcal/mol

Physical Properties
Molecular Weight: 347.482 g/mol	logS: -6.58857	SlogP: 5.50672	Reactive groups: 0

Topological Properties
Globularity: 0.11319	Sterimol/B1: 2.73819	Sterimol/B2: 3.8565	Sterimol/B3: 6.0438
Sterimol/B4: 6.23959	Sterimol/L: 18.0851

Surface and Volume Properties
Accessible surface: 643.735	Positive charged surface: 356.228	Negative charged surface: 287.507	Volume: 352.25
Hydrophobic surface: 576.335	Hydrophilic surface: 67.4

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.