MMsINC Database Search


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MMsINC code: MMs00264751

Type: Neutral
Formula: C₂₅H₃₇NO₂S

SMILES:

S(=O)(=O)(NCCCCc1ccccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C25H37NO2S/c1-18(2)22-16-23(19(3)4)25(24(17-22)20(5)6)29(27,28)26-15-11-10-14-21-12-8-7-9-13-21/h7-9,12-13,16-20,26H,10-11,14-15H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2423 kcal/mol

Physical Properties
Molecular Weight: 415.642 g/mol	logS: -7.6554	SlogP: 6.35797	Reactive groups: 0

Topological Properties
Globularity: 0.180267	Sterimol/B1: 2.40739	Sterimol/B2: 3.71284	Sterimol/B3: 6.57325
Sterimol/B4: 8.5261	Sterimol/L: 17.4839

Surface and Volume Properties
Accessible surface: 737.041	Positive charged surface: 484.603	Negative charged surface: 252.438	Volume: 435.25
Hydrophobic surface: 573.386	Hydrophilic surface: 163.655

Pharmacophoric Properties
Hydrogen bond donors: 1	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.