MMsINC Database Search


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MMsINC code: MMs01659681

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S₂

SMILES:

S(CC(=O)Nc1cc(S(=O)(=O)N(CC)CC)c(cc1)C)c1nc(ccn1)C

InChI:

InChI=1/C18H24N4O3S2/c1-5-22(6-2)27(24,25)16-11-15(8-7-13(16)3)21-17(23)12-26-18-19-10-9-14(4)20-18/h7-11H,5-6,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7608 kcal/mol

Physical Properties
Molecular Weight: 408.547 g/mol	logS: -4.94915	SlogP: 2.85474	Reactive groups: 0

Topological Properties
Globularity: 0.051884	Sterimol/B1: 2.54464	Sterimol/B2: 3.52325	Sterimol/B3: 5.69605
Sterimol/B4: 7.45554	Sterimol/L: 18.8037

Surface and Volume Properties
Accessible surface: 681.613	Positive charged surface: 434.669	Negative charged surface: 246.944	Volume: 375.125
Hydrophobic surface: 486.799	Hydrophilic surface: 194.814

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.