MMsINC Database Search


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MMsINC code: MMs01357226

Type: Neutral
Formula: C₁₅H₂₀N₄O₄S₂

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NS(=O)(=O)CCC)cc1

InChI:

InChI=1/C15H20N4O4S2/c1-4-9-24(20,21)18-13-5-7-14(8-6-13)25(22,23)19-15-16-11(2)10-12(3)17-15/h5-8,10,18H,4,9H2,1-3H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.9127 kcal/mol

Physical Properties
Molecular Weight: 384.481 g/mol	logS: -3.54506	SlogP: 2.04594	Reactive groups: 0

Topological Properties
Globularity: 0.055541	Sterimol/B1: 3.66407	Sterimol/B2: 4.14506	Sterimol/B3: 4.69026
Sterimol/B4: 5.39854	Sterimol/L: 18.2991

Surface and Volume Properties
Accessible surface: 602.495	Positive charged surface: 350.398	Negative charged surface: 252.097	Volume: 332.25
Hydrophobic surface: 389.638	Hydrophilic surface: 212.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.