MMsINC Database Search


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MMsINC code: MMs00476758

Type: Neutral
Formula: C₁₃H₂₀N₄O₄S

SMILES:

S(=O)(=O)(N(C)C)c1cc(NC(=O)C(NC(=O)N)C)ccc1C

InChI:

InChI=1/C13H20N4O4S/c1-8-5-6-10(7-11(8)22(20,21)17(3)4)16-12(18)9(2)15-13(14)19/h5-7,9H,1-4H3,(H,16,18)(H3,14,15,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8152 kcal/mol

Physical Properties
Molecular Weight: 328.393 g/mol	logS: -2.10799	SlogP: 0.24062	Reactive groups: 0

Topological Properties
Globularity: 0.0394373	Sterimol/B1: 2.52823	Sterimol/B2: 3.58647	Sterimol/B3: 3.70637
Sterimol/B4: 6.47718	Sterimol/L: 17.4787

Surface and Volume Properties
Accessible surface: 550.881	Positive charged surface: 365.42	Negative charged surface: 185.461	Volume: 289.625
Hydrophobic surface: 319.069	Hydrophilic surface: 231.812

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.