MMsINC Database Search


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MMsINC code: MMs03236801

Type: Neutral
Formula: C₂₁H₂₈S

SMILES:

S(C(Cc1ccccc1)(C(C)C)CCCC)c1ccccc1

InChI:

InChI=1/C21H28S/c1-4-5-16-21(18(2)3,17-19-12-8-6-9-13-19)22-20-14-10-7-11-15-20/h6-15,18H,4-5,16-17H2,1-3H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.143 kcal/mol

Physical Properties
Molecular Weight: 312.521 g/mol	logS: -6.52582	SlogP: 6.60637	Reactive groups: 0

Topological Properties
Globularity: 0.203277	Sterimol/B1: 3.14288	Sterimol/B2: 3.27557	Sterimol/B3: 4.65043
Sterimol/B4: 6.53077	Sterimol/L: 14.7073

Surface and Volume Properties
Accessible surface: 526.32	Positive charged surface: 339.397	Negative charged surface: 186.923	Volume: 331.625
Hydrophobic surface: 453.986	Hydrophilic surface: 72.334

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