MMsINC Database Search


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MMsINC code: MMs02687793

Type: Ionized
Formula: C₁₃H₂₀N₄O₃S₂

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=S)N2CC[NH+](CC2)CCO)cc1

InChI:

InChI=1/C13H20N4O3S2/c14-22(19,20)12-3-1-11(2-4-12)15-13(21)17-7-5-16(6-8-17)9-10-18/h1-4,18H,5-10H2,(H3,14,15,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8004 kcal/mol

Physical Properties
Molecular Weight: 344.46 g/mol	logS: -2.84658	SlogP: -1.4522	Reactive groups: 0

Topological Properties
Globularity: 0.0481053	Sterimol/B1: 3.07672	Sterimol/B2: 3.72311	Sterimol/B3: 4.28896
Sterimol/B4: 5.05416	Sterimol/L: 17.5961

Surface and Volume Properties
Accessible surface: 571.181	Positive charged surface: 348.309	Negative charged surface: 222.872	Volume: 304.875
Hydrophobic surface: 337.515	Hydrophilic surface: 233.666

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02687792
PUBCHEM-ZINC00469330