MMsINC Database Search


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MMsINC code: MMs01054089

Type: Neutral
Formula: C₂₃H₂₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N2CCC(CC2)C)cc1)c1cc(ccc1C)-c1onc(c1)C

InChI:

InChI=1/C23H27N3O3S/c1-16-10-12-26(13-11-16)21-8-6-20(7-9-21)25-30(27,28)23-15-19(5-4-17(23)2)22-14-18(3)24-29-22/h4-9,14-16,25H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.174 kcal/mol

Physical Properties
Molecular Weight: 425.553 g/mol	logS: -5.75889	SlogP: 4.99554	Reactive groups: 0

Topological Properties
Globularity: 0.0974593	Sterimol/B1: 2.13365	Sterimol/B2: 3.0228	Sterimol/B3: 5.65238
Sterimol/B4: 11.2311	Sterimol/L: 16.0647

Surface and Volume Properties
Accessible surface: 692.852	Positive charged surface: 432.02	Negative charged surface: 260.832	Volume: 401.875
Hydrophobic surface: 563.973	Hydrophilic surface: 128.879

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.