MMsINC Database Search


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MMsINC code: MMs00312253

Type: Ionized
Formula: C₁₈H₂₁N₆O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1ccccc1)c1ccc(-n2nnnc2)cc1

InChI:

InChI=1/C18H20N6O2S/c25-27(26,18-8-6-17(7-9-18)24-15-19-20-21-24)23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8282 kcal/mol

Physical Properties
Molecular Weight: 385.472 g/mol	logS: -2.75713	SlogP: 0.0181	Reactive groups: 0

Topological Properties
Globularity: 0.148873	Sterimol/B1: 3.75213	Sterimol/B2: 4.10743	Sterimol/B3: 4.4916
Sterimol/B4: 7.79737	Sterimol/L: 15.4371

Surface and Volume Properties
Accessible surface: 605.117	Positive charged surface: 338.166	Negative charged surface: 233.389	Volume: 354.875
Hydrophobic surface: 475.384	Hydrophilic surface: 129.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00312252
ASINEX-ZINC04160955