MMsINC Database Search


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MMsINC code: MMs02281862

Type: Ionized
Formula: C₁₈H₂₄N₅O₂S+

SMILES:

S(Cc1ccccc1)c1ncnc2n(cnc12)CC[NH+](CCO)CCO

InChI:

InChI=1/C18H23N5O2S/c24-10-8-22(9-11-25)6-7-23-14-21-16-17(23)19-13-20-18(16)26-12-15-4-2-1-3-5-15/h1-5,13-14,24-25H,6-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4051 kcal/mol

Physical Properties
Molecular Weight: 374.489 g/mol	logS: -3.93493	SlogP: 0.5209	Reactive groups: 0

Topological Properties
Globularity: 0.0422699	Sterimol/B1: 3.70728	Sterimol/B2: 3.77709	Sterimol/B3: 3.87422
Sterimol/B4: 5.05601	Sterimol/L: 20.8837

Surface and Volume Properties
Accessible surface: 672.265	Positive charged surface: 510.862	Negative charged surface: 161.403	Volume: 361.125
Hydrophobic surface: 470.093	Hydrophilic surface: 202.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02281861
NCID-ZINC01639689