MMsINC Database Search


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MMsINC code: MMs01316469

Type: Neutral
Formula: C₂₂H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)N(CC=C)CC=C

InChI:

InChI=1/C22H24N2O3S/c1-4-13-23(14-5-2)22(25)19-10-8-11-20(16-19)28(26,27)24-17(3)15-18-9-6-7-12-21(18)24/h4-12,16-17H,1-2,13-15H2,3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.138 kcal/mol

Physical Properties
Molecular Weight: 396.511 g/mol	logS: -4.66598	SlogP: 3.64067	Reactive groups: 0

Topological Properties
Globularity: 0.083273	Sterimol/B1: 2.29043	Sterimol/B2: 4.11525	Sterimol/B3: 4.23011
Sterimol/B4: 8.81224	Sterimol/L: 18.1151

Surface and Volume Properties
Accessible surface: 643.334	Positive charged surface: 360.706	Negative charged surface: 282.629	Volume: 379.875
Hydrophobic surface: 460.014	Hydrophilic surface: 183.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.