MMsINC Database Search


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MMsINC code: MMs03761335

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)CC1c2c(N(C1=O)c1ccccc1)cccc2)C

InChI:

InChI=1/C21H24N2O3S/c1-27(25,26)22-13-11-16(12-14-22)15-19-18-9-5-6-10-20(18)23(21(19)24)17-7-3-2-4-8-17/h2-10,16,19H,11-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8915 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.07779	SlogP: 3.5102	Reactive groups: 0

Topological Properties
Globularity: 0.0741633	Sterimol/B1: 3.71718	Sterimol/B2: 3.80311	Sterimol/B3: 5.74705
Sterimol/B4: 5.90792	Sterimol/L: 16.8873

Surface and Volume Properties
Accessible surface: 623.719	Positive charged surface: 366.718	Negative charged surface: 257.001	Volume: 361.875
Hydrophobic surface: 533.645	Hydrophilic surface: 90.074

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.