MMsINC Database Search


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MMsINC code: MMs01202418

Type: Neutral
Formula: C₂₁H₂₉FN₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1nc(nc(CC)c1Cc1ccccc1F)C)C(C)C

InChI:

InChI=1/C21H29FN4O2S/c1-5-20-18(14-17-8-6-7-9-19(17)22)21(24-16(4)23-20)25-10-12-26(13-11-25)29(27,28)15(2)3/h6-9,15H,5,10-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.216 kcal/mol

Physical Properties
Molecular Weight: 420.553 g/mol	logS: -3.81907	SlogP: 2.93746	Reactive groups: 0

Topological Properties
Globularity: 0.105575	Sterimol/B1: 3.36806	Sterimol/B2: 4.14434	Sterimol/B3: 5.89862
Sterimol/B4: 6.78487	Sterimol/L: 16.6752

Surface and Volume Properties
Accessible surface: 652.885	Positive charged surface: 441.758	Negative charged surface: 211.128	Volume: 395
Hydrophobic surface: 518.127	Hydrophilic surface: 134.758

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.