MMsINC Database Search


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MMsINC code: MMs00207868

Type: Neutral
Formula: C₂₃H₂₁NO₂S

SMILES:

S=C(N1CCCCC1)c1ccc(OC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C23H21NO2S/c25-23(21-10-6-8-17-7-2-3-9-20(17)21)26-19-13-11-18(12-14-19)22(27)24-15-4-1-5-16-24/h2-3,6-14H,1,4-5,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.869 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -7.64301	SlogP: 5.2204	Reactive groups: 0

Topological Properties
Globularity: 0.0487253	Sterimol/B1: 2.54721	Sterimol/B2: 3.88734	Sterimol/B3: 4.20279
Sterimol/B4: 7.03674	Sterimol/L: 18.5501

Surface and Volume Properties
Accessible surface: 638.669	Positive charged surface: 365.382	Negative charged surface: 263.312	Volume: 363.875
Hydrophobic surface: 559.908	Hydrophilic surface: 78.761

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.