MMsINC Database Search


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MMsINC code: MMs00303588

Type: Ionized
Formula: C₁₈H₁₉N₄O₂S+

SMILES:

s1cccc1C(=O)N1CC[NH+](CC1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C18H18N4O2S/c23-17-13-4-1-2-5-14(13)19-16(20-17)12-21-7-9-22(10-8-21)18(24)15-6-3-11-25-15/h1-6,11H,7-10,12H2,(H,19,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6496 kcal/mol

Physical Properties
Molecular Weight: 355.442 g/mol	logS: -3.85494	SlogP: 0.5624	Reactive groups: 0

Topological Properties
Globularity: 0.0882071	Sterimol/B1: 3.10158	Sterimol/B2: 3.78686	Sterimol/B3: 4.06522
Sterimol/B4: 6.53052	Sterimol/L: 16.9378

Surface and Volume Properties
Accessible surface: 607.241	Positive charged surface: 371.184	Negative charged surface: 236.057	Volume: 332.25
Hydrophobic surface: 475.023	Hydrophilic surface: 132.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00303587
ASINEX-ZINC04102958