MMsINC Database Search


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MMsINC code: MMs01490013

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S

SMILES:

S(C(C(=O)NC(=O)NCC)C)C1=Nc2c(cccc2)C(=O)N1C(CC)C

InChI:

InChI=1/C18H24N4O3S/c1-5-11(3)22-16(24)13-9-7-8-10-14(13)20-18(22)26-12(4)15(23)21-17(25)19-6-2/h7-12H,5-6H2,1-4H3,(H2,19,21,23,25)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9984 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -5.04501	SlogP: 2.8958	Reactive groups: 0

Topological Properties
Globularity: 0.0633931	Sterimol/B1: 2.23746	Sterimol/B2: 2.74713	Sterimol/B3: 6.07991
Sterimol/B4: 9.30179	Sterimol/L: 18.0405

Surface and Volume Properties
Accessible surface: 645.67	Positive charged surface: 418.744	Negative charged surface: 226.926	Volume: 355.125
Hydrophobic surface: 435.874	Hydrophilic surface: 209.796

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.