MMsINC Database Search


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MMsINC code: MMs03570867

Type: Neutral
Formula: C₂₃H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N(C(C)C)CC(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C23H29N3O3S/c1-18(2)26(30(3,28)29)17-23(27)25(16-19-9-5-4-6-10-19)14-13-20-15-24-22-12-8-7-11-21(20)22/h4-12,15,18,24H,13-14,16-17H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7105 kcal/mol

Physical Properties
Molecular Weight: 427.569 g/mol	logS: -4.08275	SlogP: 3.67557	Reactive groups: 0

Topological Properties
Globularity: 0.13979	Sterimol/B1: 2.46348	Sterimol/B2: 4.89593	Sterimol/B3: 6.21137
Sterimol/B4: 8.22435	Sterimol/L: 15.9652

Surface and Volume Properties
Accessible surface: 683.984	Positive charged surface: 392.67	Negative charged surface: 286.747	Volume: 414.875
Hydrophobic surface: 533.807	Hydrophilic surface: 150.177

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.