MMsINC Database Search


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MMsINC code: MMs00527826

Type: Neutral
Formula: C₂₁H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1oc2c(n1)cccc2)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25N3O3S/c1-21(2,3)16-8-10-17(11-9-16)28(25,26)24-14-12-23(13-15-24)20-22-18-6-4-5-7-19(18)27-20/h4-11H,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.291 kcal/mol

Physical Properties
Molecular Weight: 399.515 g/mol	logS: -6.42036	SlogP: 3.6362	Reactive groups: 0

Topological Properties
Globularity: 0.0465944	Sterimol/B1: 3.54955	Sterimol/B2: 4.33844	Sterimol/B3: 4.38535
Sterimol/B4: 4.52798	Sterimol/L: 20.8222

Surface and Volume Properties
Accessible surface: 662.912	Positive charged surface: 420.627	Negative charged surface: 242.285	Volume: 375
Hydrophobic surface: 506.936	Hydrophilic surface: 155.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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.