MMsINC Database Search


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MMsINC code: MMs03449305

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(=O)(=O)(c1cccc(NC2CCCCC2)c1C#N)c1cc(cc(c1)C)C

InChI:

InChI=1/C21H24N2O2S/c1-15-11-16(2)13-18(12-15)26(24,25)21-10-6-9-20(19(21)14-22)23-17-7-4-3-5-8-17/h6,9-13,17,23H,3-5,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0238 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.9158	SlogP: 4.75252	Reactive groups: 0

Topological Properties
Globularity: 0.0961192	Sterimol/B1: 2.22146	Sterimol/B2: 4.9439	Sterimol/B3: 5.67517
Sterimol/B4: 6.99708	Sterimol/L: 16.9362

Surface and Volume Properties
Accessible surface: 621.471	Positive charged surface: 375.402	Negative charged surface: 246.07	Volume: 356.5
Hydrophobic surface: 523.328	Hydrophilic surface: 98.143

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.