MMsINC Database Search


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MMsINC code: MMs00997156

Type: Neutral
Formula: C₂₁H₃₂N₂O₃S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(cc1)C(=O)N1CC(CC(C1)C)C

InChI:

InChI=1/C21H32N2O3S/c1-15-9-16(2)12-22(11-15)21(24)19-5-7-20(8-6-19)27(25,26)23-13-17(3)10-18(4)14-23/h5-8,15-18H,9-14H2,1-4H3/t15-,16+,17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4912 kcal/mol

Physical Properties
Molecular Weight: 392.564 g/mol	logS: -3.65396	SlogP: 3.4713	Reactive groups: 0

Topological Properties
Globularity: 0.0590657	Sterimol/B1: 2.93223	Sterimol/B2: 3.3334	Sterimol/B3: 5.6199
Sterimol/B4: 5.81313	Sterimol/L: 19.0319

Surface and Volume Properties
Accessible surface: 668.084	Positive charged surface: 456.377	Negative charged surface: 211.707	Volume: 385.625
Hydrophobic surface: 501.151	Hydrophilic surface: 166.933

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.