MMsINC Database Search


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MMsINC code: MMs00192924

Type: Neutral
Formula: C₂₁H₃₀N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C21H30N2O2S/c1-14(2)17-11-19(15(3)4)21(20(12-17)16(5)6)26(24,25)23-13-18-9-7-8-10-22-18/h7-12,14-16,23H,13H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5826 kcal/mol

Physical Properties
Molecular Weight: 374.549 g/mol	logS: -5.77172	SlogP: 5.1967	Reactive groups: 0

Topological Properties
Globularity: 0.247292	Sterimol/B1: 4.15201	Sterimol/B2: 5.38778	Sterimol/B3: 5.42856
Sterimol/B4: 6.38225	Sterimol/L: 16.5386

Surface and Volume Properties
Accessible surface: 637.478	Positive charged surface: 421.097	Negative charged surface: 216.381	Volume: 374.5
Hydrophobic surface: 459.772	Hydrophilic surface: 177.706

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.