MMsINC Database Search


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MMsINC code: MMs02278474

Type: Ionized
Formula: C₂₁H₂₄N₅O₂S+

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CC[NH+](C)C)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C21H23N5O2S/c1-14-8-10-15(11-9-14)29(27,28)19-18-21(26(20(19)22)13-12-25(2)3)24-17-7-5-4-6-16(17)23-18/h4-11H,12-13,22H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7378 kcal/mol

Physical Properties
Molecular Weight: 410.522 g/mol	logS: -4.89052	SlogP: 1.71882	Reactive groups: 0

Topological Properties
Globularity: 0.0716012	Sterimol/B1: 2.36261	Sterimol/B2: 4.61656	Sterimol/B3: 5.92723
Sterimol/B4: 8.17656	Sterimol/L: 17.7212

Surface and Volume Properties
Accessible surface: 669.946	Positive charged surface: 451.346	Negative charged surface: 218.601	Volume: 385.75
Hydrophobic surface: 494.814	Hydrophilic surface: 175.132

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:

MMs02278473
NCID-ZINC01634459