MMsINC Database Search


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MMsINC code: MMs01190182

Type: Neutral
Formula: C₂₀H₃₃N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(C(=O)NC(C)C)c(N2CCC(CC2)C)cc1)CCCC

InChI:

InChI=1/C20H33N3O3S/c1-5-6-13-27(25,26)22-17-7-8-19(23-11-9-16(4)10-12-23)18(14-17)20(24)21-15(2)3/h7-8,14-16,22H,5-6,9-13H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9821 kcal/mol

Physical Properties
Molecular Weight: 395.568 g/mol	logS: -4.26439	SlogP: 3.6029	Reactive groups: 0

Topological Properties
Globularity: 0.138704	Sterimol/B1: 2.56157	Sterimol/B2: 3.96485	Sterimol/B3: 6.54126
Sterimol/B4: 8.85722	Sterimol/L: 17.1941

Surface and Volume Properties
Accessible surface: 705.345	Positive charged surface: 506.886	Negative charged surface: 198.459	Volume: 391.625
Hydrophobic surface: 511.594	Hydrophilic surface: 193.751

Pharmacophoric Properties
Hydrogen bond donors: 2	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.