MMsINC Database Search


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MMsINC code: MMs02799570

Type: Neutral
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1onc(n1)-c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H23N3O3S/c1-15-3-7-17(8-4-15)20-22-21(27-23-20)18-11-13-24(14-12-18)28(25,26)19-9-5-16(2)6-10-19/h3-10,18H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9327 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -6.30144	SlogP: 3.92174	Reactive groups: 0

Topological Properties
Globularity: 0.0521452	Sterimol/B1: 3.62233	Sterimol/B2: 3.6273	Sterimol/B3: 4.96764
Sterimol/B4: 5.82155	Sterimol/L: 18.6212

Surface and Volume Properties
Accessible surface: 670.828	Positive charged surface: 388.857	Negative charged surface: 281.971	Volume: 371.25
Hydrophobic surface: 567.105	Hydrophilic surface: 103.723

Pharmacophoric Properties
Hydrogen bond donors: 0	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.