MMsINC Database Search


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MMsINC code: MMs01844464

Type: Neutral
Formula: C₂₃H₂₂N₂S

SMILES:

S(CCC(C)C)c1c2c(ncc1-c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C23H22N2S/c1-16(2)13-14-26-23-18-8-4-6-10-21(18)24-15-19(23)22-12-11-17-7-3-5-9-20(17)25-22/h3-12,15-16H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.877 kcal/mol

Physical Properties
Molecular Weight: 358.509 g/mol	logS: -7.53796	SlogP: 6.5882	Reactive groups: 0

Topological Properties
Globularity: 0.0839333	Sterimol/B1: 2.18043	Sterimol/B2: 3.16489	Sterimol/B3: 3.8375
Sterimol/B4: 10.4071	Sterimol/L: 16.2519

Surface and Volume Properties
Accessible surface: 605.662	Positive charged surface: 357.389	Negative charged surface: 235.023	Volume: 361.875
Hydrophobic surface: 513.715	Hydrophilic surface: 91.947

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.