MMsINC Database Search


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MMsINC code: MMs01496526

Type: Neutral
Formula: C₁₈H₂₄N₄O₃S

SMILES:

S(CC(=O)NC(=O)NC(C)C)C1=Nc2c(cccc2)C(=O)N1CCCC

InChI:

InChI=1/C18H24N4O3S/c1-4-5-10-22-16(24)13-8-6-7-9-14(13)20-18(22)26-11-15(23)21-17(25)19-12(2)3/h6-9,12H,4-5,10-11H2,1-3H3,(H2,19,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2142 kcal/mol

Physical Properties
Molecular Weight: 376.481 g/mol	logS: -5.23302	SlogP: 2.8974	Reactive groups: 0

Topological Properties
Globularity: 0.034942	Sterimol/B1: 2.47675	Sterimol/B2: 2.53467	Sterimol/B3: 4.496
Sterimol/B4: 11.894	Sterimol/L: 17.9031

Surface and Volume Properties
Accessible surface: 680.804	Positive charged surface: 451.213	Negative charged surface: 229.59	Volume: 354.625
Hydrophobic surface: 458.476	Hydrophilic surface: 222.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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.