MMsINC Database Search


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MMsINC code: MMs01683799

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5832 kcal/mol

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

Topological Properties
Globularity: 0.0591347	Sterimol/B1: 3.15921	Sterimol/B2: 3.83443	Sterimol/B3: 4.17167
Sterimol/B4: 6.80367	Sterimol/L: 19.7911

Surface and Volume Properties
Accessible surface: 671.88	Positive charged surface: 468.658	Negative charged surface: 203.223	Volume: 385
Hydrophobic surface: 551.208	Hydrophilic surface: 120.672

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.