MMsINC Database Search


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MMsINC code: MMs01200782

Type: Neutral
Formula: C₁₈H₂₆N₄O₃S

SMILES:

S(Cc1oc(cc1)C(=O)NCC)c1nc(cc(n1)N(CCC)C)COC

InChI:

InChI=1/C18H26N4O3S/c1-5-9-22(3)16-10-13(11-24-4)20-18(21-16)26-12-14-7-8-15(25-14)17(23)19-6-2/h7-8,10H,5-6,9,11-12H2,1-4H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6542 kcal/mol

Physical Properties
Molecular Weight: 378.497 g/mol	logS: -5.09338	SlogP: 3.637	Reactive groups: 0

Topological Properties
Globularity: 0.0891645	Sterimol/B1: 3.44987	Sterimol/B2: 4.14505	Sterimol/B3: 6.33662
Sterimol/B4: 7.65227	Sterimol/L: 19.5107

Surface and Volume Properties
Accessible surface: 722.069	Positive charged surface: 545.35	Negative charged surface: 176.719	Volume: 370.25
Hydrophobic surface: 536.203	Hydrophilic surface: 185.866

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.