MMsINC Database Search


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MMsINC code: MMs01208442

Type: Neutral
Formula: C₂₁H₂₉FN₄O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.335 kcal/mol

Physical Properties
Molecular Weight: 420.553 g/mol	logS: -3.69363	SlogP: 2.93906	Reactive groups: 0

Topological Properties
Globularity: 0.118202	Sterimol/B1: 3.37739	Sterimol/B2: 4.77489	Sterimol/B3: 4.99625
Sterimol/B4: 7.67106	Sterimol/L: 16.8852

Surface and Volume Properties
Accessible surface: 675.607	Positive charged surface: 438.873	Negative charged surface: 236.734	Volume: 396.625
Hydrophobic surface: 543.305	Hydrophilic surface: 132.302

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.