MMsINC Database Search


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MMsINC code: MMs01717611

Type: Neutral
Formula: C₂₄H₂₇NO₄S

SMILES:

S(=O)(=O)(N(CCOc1ccccc1)CCOc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H27NO4S/c1-20-13-14-24(19-21(20)2)30(26,27)25(15-17-28-22-9-5-3-6-10-22)16-18-29-23-11-7-4-8-12-23/h3-14,19H,15-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0209 kcal/mol

Physical Properties
Molecular Weight: 425.549 g/mol	logS: -5.93572	SlogP: 4.45214	Reactive groups: 0

Topological Properties
Globularity: 0.12153	Sterimol/B1: 3.62784	Sterimol/B2: 4.14506	Sterimol/B3: 4.52474
Sterimol/B4: 8.46978	Sterimol/L: 17.9236

Surface and Volume Properties
Accessible surface: 710.801	Positive charged surface: 416.294	Negative charged surface: 294.507	Volume: 412.875
Hydrophobic surface: 656.297	Hydrophilic surface: 54.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.