MMsINC Database Search


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MMsINC code: MMs00445057

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCN(CC2)c2ncccc2)cc1C(=O)NC

InChI:

InChI=1/C15H18N4O3S2/c1-16-15(20)13-10-12(11-23-13)24(21,22)19-8-6-18(7-9-19)14-4-2-3-5-17-14/h2-5,10-11H,6-9H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0664 kcal/mol

Physical Properties
Molecular Weight: 366.466 g/mol	logS: -2.17495	SlogP: 1.0136	Reactive groups: 0

Topological Properties
Globularity: 0.147595	Sterimol/B1: 2.77603	Sterimol/B2: 3.58702	Sterimol/B3: 4.33607
Sterimol/B4: 8.66718	Sterimol/L: 14.6662

Surface and Volume Properties
Accessible surface: 582.577	Positive charged surface: 377.244	Negative charged surface: 205.333	Volume: 316.375
Hydrophobic surface: 446.787	Hydrophilic surface: 135.79

Pharmacophoric Properties
Hydrogen bond donors: 1	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.