MMsINC Database Search


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MMsINC code: MMs03715019

Type: Neutral
Formula: C₂₃H₃₂N₂S₂

SMILES:

S(C1CCCCC1)c1nc(Cc2cc(ccc2)C)c(C)c(SC(CC)C)n1

InChI:

InChI=1/C23H32N2S2/c1-5-17(3)26-22-18(4)21(15-19-11-9-10-16(2)14-19)24-23(25-22)27-20-12-7-6-8-13-20/h9-11,14,17,20H,5-8,12-13,15H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3449 kcal/mol

Physical Properties
Molecular Weight: 400.655 g/mol	logS: -8.16111	SlogP: 6.99961	Reactive groups: 0

Topological Properties
Globularity: 0.126649	Sterimol/B1: 2.28678	Sterimol/B2: 5.27363	Sterimol/B3: 6.06891
Sterimol/B4: 8.882	Sterimol/L: 16.0106

Surface and Volume Properties
Accessible surface: 678.749	Positive charged surface: 452.635	Negative charged surface: 226.114	Volume: 413.75
Hydrophobic surface: 576.874	Hydrophilic surface: 101.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.