MMsINC Database Search


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MMsINC code: MMs01479768

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCc2c(C1)cccc2)c1ccc(cc1)C(=O)NC(CC)CC

InChI:

InChI=1/C21H26N2O3S/c1-3-19(4-2)22-21(24)17-9-11-20(12-10-17)27(25,26)23-14-13-16-7-5-6-8-18(16)15-23/h5-12,19H,3-4,13-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4534 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.4543	SlogP: 3.61837	Reactive groups: 0

Topological Properties
Globularity: 0.0581007	Sterimol/B1: 2.16206	Sterimol/B2: 4.29848	Sterimol/B3: 4.42697
Sterimol/B4: 7.09331	Sterimol/L: 19.4129

Surface and Volume Properties
Accessible surface: 652.254	Positive charged surface: 399.579	Negative charged surface: 252.675	Volume: 371.875
Hydrophobic surface: 534.958	Hydrophilic surface: 117.296

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.