MMsINC Database Search


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MMsINC code: MMs01633618

Type: Neutral
Formula: C₁₇H₂₀N₄O₄S

SMILES:

S(=O)(=O)(NCC(=O)NCC(=O)Nc1cccnc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H20N4O4S/c1-12-5-6-15(8-13(12)2)26(24,25)20-11-16(22)19-10-17(23)21-14-4-3-7-18-9-14/h3-9,20H,10-11H2,1-2H3,(H,19,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2696 kcal/mol

Physical Properties
Molecular Weight: 376.437 g/mol	logS: -3.08156	SlogP: 0.73164	Reactive groups: 0

Topological Properties
Globularity: 0.049167	Sterimol/B1: 2.55811	Sterimol/B2: 2.58077	Sterimol/B3: 5.57545
Sterimol/B4: 7.72342	Sterimol/L: 18.8288

Surface and Volume Properties
Accessible surface: 649.758	Positive charged surface: 405.653	Negative charged surface: 244.105	Volume: 334.625
Hydrophobic surface: 449.853	Hydrophilic surface: 199.905

Pharmacophoric Properties
Hydrogen bond donors: 3	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.