MMsINC Database Search


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MMsINC code: MMs00366452

Type: Neutral
Formula: C₂₃H₃₀O₄S

SMILES:

s1c(ccc1CC)C(C1C(=O)CC(CC1=O)(C)C)C=1C(=O)CC(CC=1O)(C)C

InChI:

InChI=1/C23H30O4S/c1-6-13-7-8-18(28-13)21(19-14(24)9-22(2,3)10-15(19)25)20-16(26)11-23(4,5)12-17(20)27/h7-8,19,21,26H,6,9-12H2,1-5H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4853 kcal/mol

Physical Properties
Molecular Weight: 402.555 g/mol	logS: -4.8461	SlogP: 5.16967	Reactive groups: 1

Topological Properties
Globularity: 0.161469	Sterimol/B1: 2.40527	Sterimol/B2: 2.83578	Sterimol/B3: 5.16357
Sterimol/B4: 11.4505	Sterimol/L: 14.4504

Surface and Volume Properties
Accessible surface: 634.766	Positive charged surface: 423.669	Negative charged surface: 211.097	Volume: 389
Hydrophobic surface: 466.609	Hydrophilic surface: 168.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00366453
ASINEX-ZINC04725959