MMsINC Database Search


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MMsINC code: MMs01602187

Type: Neutral
Formula: C₂₁H₃₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC)(C)C)c1cc2CCCCc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7234 kcal/mol

Physical Properties
Molecular Weight: 392.564 g/mol	logS: -4.83951	SlogP: 3.27084	Reactive groups: 0

Topological Properties
Globularity: 0.0482547	Sterimol/B1: 2.72971	Sterimol/B2: 3.71927	Sterimol/B3: 4.73233
Sterimol/B4: 5.49281	Sterimol/L: 20.3463

Surface and Volume Properties
Accessible surface: 663.118	Positive charged surface: 459.855	Negative charged surface: 203.263	Volume: 384
Hydrophobic surface: 534.8	Hydrophilic surface: 128.318

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.