MMsINC Database Search


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MMsINC code: MMs00862740

Type: Neutral
Formula: C₂₁H₂₂N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C21H22N2O2S/c24-26(25,20-10-4-8-19-9-5-13-22-21(19)20)23-14-11-18(12-15-23)16-17-6-2-1-3-7-17/h1-10,13,18H,11-12,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2599 kcal/mol

Physical Properties
Molecular Weight: 366.485 g/mol	logS: -4.65851	SlogP: 3.87817	Reactive groups: 0

Topological Properties
Globularity: 0.104498	Sterimol/B1: 2.6579	Sterimol/B2: 4.19672	Sterimol/B3: 5.5321
Sterimol/B4: 6.17796	Sterimol/L: 16.2471

Surface and Volume Properties
Accessible surface: 600.365	Positive charged surface: 360.402	Negative charged surface: 234.267	Volume: 349.75
Hydrophobic surface: 542.255	Hydrophilic surface: 58.11

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.