MMsINC Database Search


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MMsINC code: MMs01349179

Type: Neutral
Formula: C₂₁H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)N1C(=O)c2c(cccc2N)C1=O

InChI:

InChI=1/C21H21N3O5S/c22-17-10-6-9-16-18(17)21(27)24(20(16)26)19(25)14-7-5-8-15(13-14)30(28,29)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12,22H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6843 kcal/mol

Physical Properties
Molecular Weight: 427.481 g/mol	logS: -4.6803	SlogP: 2.2699	Reactive groups: 0

Topological Properties
Globularity: 0.040012	Sterimol/B1: 2.32089	Sterimol/B2: 2.46446	Sterimol/B3: 4.86201
Sterimol/B4: 7.10589	Sterimol/L: 19.3078

Surface and Volume Properties
Accessible surface: 637.079	Positive charged surface: 382.683	Negative charged surface: 254.396	Volume: 371
Hydrophobic surface: 447.724	Hydrophilic surface: 189.355

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.