MMsINC Database Search


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MMsINC code: MMs01683800

Type: Neutral
Formula: C₂₁H₃₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C1CCCCC1)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C21H32N2O3S/c1-3-17(2)18-9-11-20(12-10-18)27(25,26)23-15-13-22(14-16-23)21(24)19-7-5-4-6-8-19/h9-12,17,19H,3-8,13-16H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5027 kcal/mol

Physical Properties
Molecular Weight: 392.564 g/mol	logS: -5.38796	SlogP: 3.6133	Reactive groups: 0

Topological Properties
Globularity: 0.0652759	Sterimol/B1: 2.54583	Sterimol/B2: 3.11694	Sterimol/B3: 4.86633
Sterimol/B4: 8.41735	Sterimol/L: 18.6264

Surface and Volume Properties
Accessible surface: 669.64	Positive charged surface: 469.645	Negative charged surface: 199.995	Volume: 386.75
Hydrophobic surface: 550.642	Hydrophilic surface: 118.998

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.