MMsINC Database Search


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MMsINC code: MMs03122572

Type: Neutral
Formula: C₂₃H₂₆O₃S

SMILES:

s1c2CCCCc2cc1C(OCC(=O)c1ccc(cc1)C1CCCCC1)=O

InChI:

InChI=1/C23H26O3S/c24-20(18-12-10-17(11-13-18)16-6-2-1-3-7-16)15-26-23(25)22-14-19-8-4-5-9-21(19)27-22/h10-14,16H,1-9,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4706 kcal/mol

Physical Properties
Molecular Weight: 382.524 g/mol	logS: -7.70932	SlogP: 5.71424	Reactive groups: 0

Topological Properties
Globularity: 0.0186847	Sterimol/B1: 2.61043	Sterimol/B2: 3.5716	Sterimol/B3: 3.71373
Sterimol/B4: 5.81801	Sterimol/L: 22.4611

Surface and Volume Properties
Accessible surface: 675.005	Positive charged surface: 451.919	Negative charged surface: 223.086	Volume: 375.25
Hydrophobic surface: 599.782	Hydrophilic surface: 75.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.