MMsINC Database Search


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MMsINC code: MMs01990819

Type: Neutral
Formula: C₁₃H₁₇N₃O₄S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=S)N)c1cc2OCCOc2cc1

InChI:

InChI=1/C13H17N3O4S2/c14-13(21)15-3-5-16(6-4-15)22(17,18)10-1-2-11-12(9-10)20-8-7-19-11/h1-2,9H,3-8H2,(H2,14,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.199 kcal/mol

Physical Properties
Molecular Weight: 343.428 g/mol	logS: -2.98268	SlogP: 0.0077	Reactive groups: 0

Topological Properties
Globularity: 0.0888397	Sterimol/B1: 2.37034	Sterimol/B2: 3.8224	Sterimol/B3: 4.35774
Sterimol/B4: 6.80917	Sterimol/L: 15.7499

Surface and Volume Properties
Accessible surface: 534.652	Positive charged surface: 346.05	Negative charged surface: 188.602	Volume: 289
Hydrophobic surface: 334.868	Hydrophilic surface: 199.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.