MMsINC Database Search


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MMsINC code: MMs00908683

Type: Neutral
Formula: C₂₃H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NCC1CCC(CC1)C(=O)N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C23H28N2O3S/c26-23(25-15-14-19-6-4-5-7-21(19)17-25)20-12-10-18(11-13-20)16-24-29(27,28)22-8-2-1-3-9-22/h1-9,18,20,24H,10-17H2/t18-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1978 kcal/mol

Physical Properties
Molecular Weight: 412.554 g/mol	logS: -4.02994	SlogP: 3.62257	Reactive groups: 0

Topological Properties
Globularity: 0.0515188	Sterimol/B1: 3.38309	Sterimol/B2: 4.53953	Sterimol/B3: 4.92205
Sterimol/B4: 5.7593	Sterimol/L: 20.0849

Surface and Volume Properties
Accessible surface: 688.176	Positive charged surface: 419.459	Negative charged surface: 268.717	Volume: 394.125
Hydrophobic surface: 585.693	Hydrophilic surface: 102.483

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.