MMsINC Database Search


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MMsINC code: MMs01684748

Type: Ionized
Formula: C₂₀H₂₆N₅O₂S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1nc2n(c1)C(=CC(=N2)C)C)Cc1ccccc1

InChI:

InChI=1/C20H25N5O2S/c1-16-12-17(2)25-14-19(22-20(25)21-16)13-23-8-10-24(11-9-23)28(26,27)15-18-6-4-3-5-7-18/h3-7,12,14H,8-11,13,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3287 kcal/mol

Physical Properties
Molecular Weight: 400.527 g/mol	logS: -3.47618	SlogP: 1.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0538475	Sterimol/B1: 2.08752	Sterimol/B2: 3.8437	Sterimol/B3: 4.54542
Sterimol/B4: 7.06642	Sterimol/L: 20.4281

Surface and Volume Properties
Accessible surface: 672.672	Positive charged surface: 440.255	Negative charged surface: 232.417	Volume: 382.125
Hydrophobic surface: 545.677	Hydrophilic surface: 126.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01684747
ENAMINE-ZINC06605469