MMsINC Database Search


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MMsINC code: MMs02169115

Type: Ionized
Formula: C₁₆H₂₄N₅O₂S+

SMILES:

S(=O)(=O)(NCc1ccc(N2CC[NH+](CC2)C)cc1)c1ncn(c1)C

InChI:

InChI=1/C16H23N5O2S/c1-19-7-9-21(10-8-19)15-5-3-14(4-6-15)11-18-24(22,23)16-12-20(2)13-17-16/h3-6,12-13,18H,7-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2679 kcal/mol

Physical Properties
Molecular Weight: 350.467 g/mol	logS: -1.75	SlogP: -0.1411	Reactive groups: 0

Topological Properties
Globularity: 0.0434645	Sterimol/B1: 2.2023	Sterimol/B2: 3.58608	Sterimol/B3: 3.97443
Sterimol/B4: 7.67799	Sterimol/L: 18.2132

Surface and Volume Properties
Accessible surface: 618.779	Positive charged surface: 469.79	Negative charged surface: 148.989	Volume: 333.875
Hydrophobic surface: 446.896	Hydrophilic surface: 171.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02169114
MAYBRIDGE-ZINC04337842