MMsINC Database Search


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MMsINC code: MMs01297547

Type: Neutral
Formula: C₂₃H₂₁N₂S+

SMILES:

s1cccc1-c1[n+](c2n(c1)-c1c(CC2)cccc1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C23H21N2S/c1-16-9-11-19(14-17(16)2)25-21(22-8-5-13-26-22)15-24-20-7-4-3-6-18(20)10-12-23(24)25/h3-9,11,13-15H,10,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.939 kcal/mol

Physical Properties
Molecular Weight: 357.501 g/mol	logS: -6.41674	SlogP: 5.19788	Reactive groups: 0

Topological Properties
Globularity: 0.0729295	Sterimol/B1: 2.45493	Sterimol/B2: 3.26851	Sterimol/B3: 4.48606
Sterimol/B4: 9.55435	Sterimol/L: 15.9093

Surface and Volume Properties
Accessible surface: 597.319	Positive charged surface: 365.448	Negative charged surface: 231.871	Volume: 356.25
Hydrophobic surface: 568.348	Hydrophilic surface: 28.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.