MMsINC Database Search


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MMsINC code: MMs00721092

Type: Neutral
Formula: C₂₃H₂₄N₂O₂S

SMILES:

S1\C(=C\c2ccc(OCc3ccccc3)cc2)\C(=O)N=C1N1CCC(CC1)C

InChI:

InChI=1/C23H24N2O2S/c1-17-11-13-25(14-12-17)23-24-22(26)21(28-23)15-18-7-9-20(10-8-18)27-16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5938 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -6.16709	SlogP: 5.2342	Reactive groups: 0

Topological Properties
Globularity: 0.0318222	Sterimol/B1: 2.47429	Sterimol/B2: 2.85573	Sterimol/B3: 4.46115
Sterimol/B4: 9.33287	Sterimol/L: 20.1533

Surface and Volume Properties
Accessible surface: 691.658	Positive charged surface: 434.642	Negative charged surface: 257.016	Volume: 384
Hydrophobic surface: 561.984	Hydrophilic surface: 129.674

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.