MMsINC Database Search


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MMsINC code: MMs01293614

Type: Neutral
Formula: C₂₃H₂₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)\C=C/1\N(c2c(cccc2)C\1(C)C)
C

InChI:

InChI=1/C23H28N2O3S/c1-6-25(7-2)29(27,28)18-12-10-11-17(15-18)21(26)16-22-23(3,4)19-13-8-9-14-20(19)24(22)5/h8-16H,6-7H2,1-5H3/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.203 kcal/mol

Physical Properties
Molecular Weight: 412.554 g/mol	logS: -5.1383	SlogP: 4.2113	Reactive groups: 1

Topological Properties
Globularity: 0.0498237	Sterimol/B1: 2.32561	Sterimol/B2: 2.6288	Sterimol/B3: 5.46852
Sterimol/B4: 7.3368	Sterimol/L: 19.7676

Surface and Volume Properties
Accessible surface: 676.48	Positive charged surface: 418.774	Negative charged surface: 257.706	Volume: 402.25
Hydrophobic surface: 543.951	Hydrophilic surface: 132.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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.