MMsINC Database Search


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MMsINC code: MMs01210812

Type: Neutral
Formula: C₁₈H₂₃FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(C)c1Cc1ccc(F)cc1)C)C

InChI:

InChI=1/C18H23FN4O2S/c1-13-17(12-15-4-6-16(19)7-5-15)18(21-14(2)20-13)22-8-10-23(11-9-22)26(3,24)25/h4-7H,8-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.158 kcal/mol

Physical Properties
Molecular Weight: 378.472 g/mol	logS: -2.96288	SlogP: 1.90491	Reactive groups: 0

Topological Properties
Globularity: 0.147528	Sterimol/B1: 2.62727	Sterimol/B2: 4.85916	Sterimol/B3: 5.73162
Sterimol/B4: 7.24742	Sterimol/L: 14.7181

Surface and Volume Properties
Accessible surface: 595.262	Positive charged surface: 370.315	Negative charged surface: 224.947	Volume: 345.625
Hydrophobic surface: 500.831	Hydrophilic surface: 94.431

Pharmacophoric Properties
Hydrogen bond donors: 0	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.