MMsINC Database Search


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MMsINC code: MMs00735547

Type: Neutral
Formula: C₂₃H₂₀N₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CN1CCc3c(C1)cccc3)cccc2

InChI:

InChI=1/C23H20N2OS/c26-23(16-24-14-13-17-7-1-2-8-18(17)15-24)25-19-9-3-5-11-21(19)27-22-12-6-4-10-20(22)25/h1-12H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.138 kcal/mol

Physical Properties
Molecular Weight: 372.492 g/mol	logS: -5.75855	SlogP: 5.14057	Reactive groups: 0

Topological Properties
Globularity: 0.0623378	Sterimol/B1: 3.0945	Sterimol/B2: 3.82187	Sterimol/B3: 5.28679
Sterimol/B4: 7.01766	Sterimol/L: 15.7489

Surface and Volume Properties
Accessible surface: 606.825	Positive charged surface: 351.991	Negative charged surface: 254.833	Volume: 353.625
Hydrophobic surface: 551.065	Hydrophilic surface: 55.76

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

MMs00735548
CHEMBRIDGE-ZINC02885290