MMsINC Database Search


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MMsINC code: MMs02614061

Type: Neutral
Formula: C₁₈H₁₈N₅S+

SMILES:

s1c2c(cc1-c1cnc(nc1)NCCCn1cc[nH+]c1)cccc2

InChI:

InChI=1/C18H17N5S/c1-2-5-16-14(4-1)10-17(24-16)15-11-21-18(22-12-15)20-6-3-8-23-9-7-19-13-23/h1-2,4-5,7,9-13H,3,6,8H2,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5628 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -5.0515	SlogP: 3.7425	Reactive groups: 0

Topological Properties
Globularity: 0.0173836	Sterimol/B1: 2.97198	Sterimol/B2: 3.35905	Sterimol/B3: 3.69417
Sterimol/B4: 4.99527	Sterimol/L: 21.9117

Surface and Volume Properties
Accessible surface: 618.735	Positive charged surface: 461.034	Negative charged surface: 152.821	Volume: 326
Hydrophobic surface: 451.686	Hydrophilic surface: 167.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02614062
PEAKDALE-ZINC01736378