MMsINC Database Search


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MMsINC code: MMs01492576

Type: Neutral
Formula: C₁₉H₂₆N₄O₃S

SMILES:

s1c2CCCCc2cc1C(=O)N(CC)C=1C(=O)NC(=O)N(CCCC)C=1N

InChI:

InChI=1/C19H26N4O3S/c1-3-5-10-23-16(20)15(17(24)21-19(23)26)22(4-2)18(25)14-11-12-8-6-7-9-13(12)27-14/h11H,3-10,20H2,1-2H3,(H,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.016 kcal/mol

Physical Properties
Molecular Weight: 390.508 g/mol	logS: -4.5201	SlogP: 2.56864	Reactive groups: 0

Topological Properties
Globularity: 0.0766034	Sterimol/B1: 2.14816	Sterimol/B2: 3.64167	Sterimol/B3: 3.88452
Sterimol/B4: 7.98514	Sterimol/L: 18.1924

Surface and Volume Properties
Accessible surface: 635.299	Positive charged surface: 448.743	Negative charged surface: 186.556	Volume: 362.625
Hydrophobic surface: 434.616	Hydrophilic surface: 200.683

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.