MMsINC Database Search


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MMsINC code: MMs00983476

Type: Neutral
Formula: C₂₃H₁₉NO₂S

SMILES:

s1c-2c(cc1C(=O)N1CCC(=CC1)c1ccccc1)COc1c-2cccc1

InChI:

InChI=1/C23H19NO2S/c25-23(24-12-10-17(11-13-24)16-6-2-1-3-7-16)21-14-18-15-26-20-9-5-4-8-19(20)22(18)27-21/h1-10,14H,11-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.251 kcal/mol

Physical Properties
Molecular Weight: 373.476 g/mol	logS: -6.11372	SlogP: 5.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0580097	Sterimol/B1: 3.33147	Sterimol/B2: 3.57699	Sterimol/B3: 4.92253
Sterimol/B4: 7.13549	Sterimol/L: 18.3367

Surface and Volume Properties
Accessible surface: 625.101	Positive charged surface: 372.851	Negative charged surface: 252.25	Volume: 354.25
Hydrophobic surface: 555.191	Hydrophilic surface: 69.91

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: 0

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Ions/Tautomers related molecules: no related molecules available.