MMsINC Database Search


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MMsINC code: MMs00287611

Type: Neutral
Formula: C₂₃H₂₀N₃S+

SMILES:

s1c2c(nc1-c1cc3[n+](CC)c(n(c3cc1)-c1ccccc1)C)cccc2

InChI:

InChI=1/C23H20N3S/c1-3-25-16(2)26(18-9-5-4-6-10-18)20-14-13-17(15-21(20)25)23-24-19-11-7-8-12-22(19)27-23/h4-15H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8037 kcal/mol

Physical Properties
Molecular Weight: 370.5 g/mol	logS: -7.08234	SlogP: 5.78942	Reactive groups: 0

Topological Properties
Globularity: 0.0316181	Sterimol/B1: 2.55192	Sterimol/B2: 2.70942	Sterimol/B3: 4.0819
Sterimol/B4: 9.16588	Sterimol/L: 18.242

Surface and Volume Properties
Accessible surface: 633.451	Positive charged surface: 367.224	Negative charged surface: 266.227	Volume: 364.625
Hydrophobic surface: 565.014	Hydrophilic surface: 68.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.