MMsINC Database Search


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MMsINC code: MMs01418796

Type: Neutral
Formula: C₁₂H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NCC(=O)NCC(=O)N)c1cc(C)c(cc1)C

InChI:

InChI=1/C12H17N3O4S/c1-8-3-4-10(5-9(8)2)20(18,19)15-7-12(17)14-6-11(13)16/h3-5,15H,6-7H2,1-2H3,(H2,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0311 kcal/mol

Physical Properties
Molecular Weight: 299.351 g/mol	logS: -2.62183	SlogP: -0.81676	Reactive groups: 0

Topological Properties
Globularity: 0.0747304	Sterimol/B1: 2.5617	Sterimol/B2: 2.93367	Sterimol/B3: 5.35883
Sterimol/B4: 6.95781	Sterimol/L: 16.1808

Surface and Volume Properties
Accessible surface: 536.353	Positive charged surface: 316.954	Negative charged surface: 219.398	Volume: 262
Hydrophobic surface: 285.144	Hydrophilic surface: 251.209

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.