MMsINC Database Search


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MMsINC code: MMs00269411

Type: Ionized
Formula: C₁₄H₂₀N₅O₂S+

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)NCC[NH3+])C)c1ccc(cc1)C

InChI:

InChI=1/C14H19N5O2S/c1-10-3-5-12(6-4-10)22(20,21)19-14-17-11(2)9-13(18-14)16-8-7-15/h3-6,9H,7-8,15H2,1-2H3,(H2,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.0413 kcal/mol

Physical Properties
Molecular Weight: 322.413 g/mol	logS: -3.11332	SlogP: 0.54804	Reactive groups: 0

Topological Properties
Globularity: 0.197516	Sterimol/B1: 2.38304	Sterimol/B2: 3.34614	Sterimol/B3: 6.30351
Sterimol/B4: 7.9389	Sterimol/L: 14.8078

Surface and Volume Properties
Accessible surface: 580.567	Positive charged surface: 391.738	Negative charged surface: 188.829	Volume: 299.5
Hydrophobic surface: 356.671	Hydrophilic surface: 223.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00269410
ASINEX-ZINC02338152