MMsINC Database Search


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MMsINC code: MMs01674532

Type: Neutral
Formula: C₂₀H₂₄N₂OS

SMILES:

S=C(NC)N1CCC(CC1)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H24N2OS/c1-21-19(24)22-14-12-18(13-15-22)20(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,23H,12-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0987 kcal/mol

Physical Properties
Molecular Weight: 340.491 g/mol	logS: -4.91389	SlogP: 3.4503	Reactive groups: 0

Topological Properties
Globularity: 0.141937	Sterimol/B1: 3.5042	Sterimol/B2: 4.20193	Sterimol/B3: 5.67232
Sterimol/B4: 5.97642	Sterimol/L: 14.408

Surface and Volume Properties
Accessible surface: 587.888	Positive charged surface: 382.41	Negative charged surface: 205.478	Volume: 339.125
Hydrophobic surface: 496.96	Hydrophilic surface: 90.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.