MMsINC Database Search


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MMsINC code: MMs01273748

Type: Neutral
Formula: C₂₁H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1c(cccc1CC)CC)c1cc(ccc1OC)C)C

InChI:

InChI=1/C21H28N2O4S/c1-6-16-9-8-10-17(7-2)21(16)22-20(24)14-23(28(5,25)26)18-13-15(3)11-12-19(18)27-4/h8-13H,6-7,14H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.905 kcal/mol

Physical Properties
Molecular Weight: 404.531 g/mol	logS: -5.17055	SlogP: 3.53306	Reactive groups: 0

Topological Properties
Globularity: 0.130991	Sterimol/B1: 2.56701	Sterimol/B2: 3.29833	Sterimol/B3: 6.12495
Sterimol/B4: 8.53743	Sterimol/L: 16.2007

Surface and Volume Properties
Accessible surface: 625.529	Positive charged surface: 402.381	Negative charged surface: 223.149	Volume: 384.5
Hydrophobic surface: 516.518	Hydrophilic surface: 109.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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.