MMsINC Database Search


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MMsINC code: MMs01495753

Type: Neutral
Formula: C₂₃H₂₉NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCc1cc(ccc1OCC)C(=O)C)=O

InChI:

InChI=1/C23H29NO6S/c1-6-24(7-2)31(27,28)22-14-19(10-9-16(22)4)23(26)30-15-20-13-18(17(5)25)11-12-21(20)29-8-3/h9-14H,6-8,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6499 kcal/mol

Physical Properties
Molecular Weight: 447.552 g/mol	logS: -4.95282	SlogP: 4.25022	Reactive groups: 0

Topological Properties
Globularity: 0.0421784	Sterimol/B1: 2.52988	Sterimol/B2: 5.21327	Sterimol/B3: 5.98023
Sterimol/B4: 7.5549	Sterimol/L: 17.1391

Surface and Volume Properties
Accessible surface: 746.475	Positive charged surface: 461.581	Negative charged surface: 284.894	Volume: 421.125
Hydrophobic surface: 559.76	Hydrophilic surface: 186.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.