MMsINC Database Search


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MMsINC code: MMs01211628

Type: Neutral
Formula: C₁₈H₂₆N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC(C)C)c1nc(cc(n1)N(CC)CC)C

InChI:

InChI=1/C18H26N4O2S/c1-6-22(7-2)16-10-13(5)20-18(21-16)25-11-14-8-9-15(24-14)17(23)19-12(3)4/h8-10,12H,6-7,11H2,1-5H3,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4587 kcal/mol

Physical Properties
Molecular Weight: 362.498 g/mol	logS: -5.5903	SlogP: 3.92112	Reactive groups: 0

Topological Properties
Globularity: 0.0915333	Sterimol/B1: 2.38522	Sterimol/B2: 4.44825	Sterimol/B3: 6.29597
Sterimol/B4: 6.974	Sterimol/L: 18.7635

Surface and Volume Properties
Accessible surface: 691.511	Positive charged surface: 464.859	Negative charged surface: 226.653	Volume: 361.25
Hydrophobic surface: 479.292	Hydrophilic surface: 212.219

Pharmacophoric Properties
Hydrogen bond donors: 1	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.