MMsINC Database Search


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MMsINC code: MMs02269041

Type: Neutral
Formula: C₁₄H₁₇N₃O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)NCC)cc1)c1ccc(N)cc1

InChI:

InChI=1/C14H17N3O4S2/c1-2-16-22(18,19)13-9-5-12(6-10-13)17-23(20,21)14-7-3-11(15)4-8-14/h3-10,16-17H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8139 kcal/mol

Physical Properties
Molecular Weight: 355.439 g/mol	logS: -2.93279	SlogP: 1.3678	Reactive groups: 0

Topological Properties
Globularity: 0.0882115	Sterimol/B1: 3.50739	Sterimol/B2: 4.23299	Sterimol/B3: 4.76975
Sterimol/B4: 5.19986	Sterimol/L: 15.9181

Surface and Volume Properties
Accessible surface: 565.019	Positive charged surface: 319.51	Negative charged surface: 245.509	Volume: 299.25
Hydrophobic surface: 318.587	Hydrophilic surface: 246.432

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.