MMsINC Database Search


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MMsINC code: MMs01015485

Type: Neutral
Formula: C₂₃H₂₄N₃S+

SMILES:

S(Cc1ccccc1C)c1[nH+]c2c(n1Cc1cc(ccc1C)C)cncc2

InChI:

InChI=1/C23H23N3S/c1-16-8-9-18(3)20(12-16)14-26-22-13-24-11-10-21(22)25-23(26)27-15-19-7-5-4-6-17(19)2/h4-13H,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4661 kcal/mol

Physical Properties
Molecular Weight: 374.532 g/mol	logS: -6.99676	SlogP: 5.64906	Reactive groups: 0

Topological Properties
Globularity: 0.229709	Sterimol/B1: 2.10792	Sterimol/B2: 3.42664	Sterimol/B3: 7.72725
Sterimol/B4: 7.94364	Sterimol/L: 15.6925

Surface and Volume Properties
Accessible surface: 618.402	Positive charged surface: 402.14	Negative charged surface: 216.262	Volume: 385.75
Hydrophobic surface: 516.007	Hydrophilic surface: 102.395

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: 1

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Ions/Tautomers related molecules

MMs01015486
CHEMDIV-ZINC06752328