MMsINC Database Search


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MMsINC code: MMs02524601

Type: Neutral
Formula: C₂₂H₂₉N₃O₄S

SMILES:

S(=O)(=O)(N(C(C(=O)N1CCN(CC1)c1ccccc1OC)C)c1ccc(cc1)C)C

InChI:

InChI=1/C22H29N3O4S/c1-17-9-11-19(12-10-17)25(30(4,27)28)18(2)22(26)24-15-13-23(14-16-24)20-7-5-6-8-21(20)29-3/h5-12,18H,13-16H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.645 kcal/mol

Physical Properties
Molecular Weight: 431.557 g/mol	logS: -4.08712	SlogP: 2.50692	Reactive groups: 0

Topological Properties
Globularity: 0.0996564	Sterimol/B1: 2.49471	Sterimol/B2: 3.67532	Sterimol/B3: 4.98253
Sterimol/B4: 8.79073	Sterimol/L: 18.5922

Surface and Volume Properties
Accessible surface: 694.673	Positive charged surface: 470.117	Negative charged surface: 224.556	Volume: 409
Hydrophobic surface: 597.122	Hydrophilic surface: 97.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.