MMsINC Database Search


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MMsINC code: MMs00983254

Type: Neutral
Formula: C₂₂H₂₃NO₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)N(Cc1occc1)CCCC)cccc3C

InChI:

InChI=1/C22H23NO3S/c1-3-4-10-23(13-17-8-6-11-25-17)22(24)19-12-16-14-26-18-9-5-7-15(2)20(18)21(16)27-19/h5-9,11-12H,3-4,10,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.76 kcal/mol

Physical Properties
Molecular Weight: 381.496 g/mol	logS: -6.83724	SlogP: 6.18422	Reactive groups: 0

Topological Properties
Globularity: 0.0802277	Sterimol/B1: 2.24603	Sterimol/B2: 2.56479	Sterimol/B3: 5.15897
Sterimol/B4: 9.89144	Sterimol/L: 16.6936

Surface and Volume Properties
Accessible surface: 608.611	Positive charged surface: 367.742	Negative charged surface: 240.869	Volume: 365.625
Hydrophobic surface: 526.181	Hydrophilic surface: 82.43

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.