MMsINC Database Search


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MMsINC code: MMs01378613

Type: Neutral
Formula: C₂₀H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN1CCCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C20H29N3O4S/c1-16-5-7-18(8-6-16)28(26,27)23-14-9-17(10-15-23)20(25)21-11-3-13-22-12-2-4-19(22)24/h5-8,17H,2-4,9-15H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3123 kcal/mol

Physical Properties
Molecular Weight: 407.535 g/mol	logS: -2.75467	SlogP: 1.52442	Reactive groups: 0

Topological Properties
Globularity: 0.0740696	Sterimol/B1: 2.12953	Sterimol/B2: 3.41094	Sterimol/B3: 5.12138
Sterimol/B4: 9.28995	Sterimol/L: 18.6514

Surface and Volume Properties
Accessible surface: 698.077	Positive charged surface: 477.453	Negative charged surface: 220.624	Volume: 383.875
Hydrophobic surface: 561.98	Hydrophilic surface: 136.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.