MMsINC Database Search


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MMsINC code: MMs00303572

Type: Ionized
Formula: C₁₅H₂₁N₄O₃S+

SMILES:

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

InChI:

InChI=1/C15H20N4O3S/c1-2-23(21,22)19-9-7-18(8-10-19)11-14-16-13-6-4-3-5-12(13)15(20)17-14/h3-6H,2,7-11H2,1H3,(H,16,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.826 kcal/mol

Physical Properties
Molecular Weight: 337.424 g/mol	logS: -2.42504	SlogP: -0.9898	Reactive groups: 0

Topological Properties
Globularity: 0.0677333	Sterimol/B1: 2.44875	Sterimol/B2: 3.92779	Sterimol/B3: 4.45798
Sterimol/B4: 5.61195	Sterimol/L: 16.9701

Surface and Volume Properties
Accessible surface: 576.679	Positive charged surface: 384.256	Negative charged surface: 192.424	Volume: 307.125
Hydrophobic surface: 400.604	Hydrophilic surface: 176.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00303571
ASINEX-ZINC04102915