MMsINC Database Search


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MMsINC code: MMs00514731

Type: Neutral
Formula: C₂₁H₂₉FN₂O₂S

SMILES:

S(=O)(=O)(NCCc1ccncc1)c1cc(C(C)(C)C)c(F)c(c1)C(C)(C)C

InChI:

InChI=1/C21H29FN2O2S/c1-20(2,3)17-13-16(14-18(19(17)22)21(4,5)6)27(25,26)24-12-9-15-7-10-23-11-8-15/h7-8,10-11,13-14,24H,9,12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1484 kcal/mol

Physical Properties
Molecular Weight: 392.539 g/mol	logS: -5.50133	SlogP: 4.33667	Reactive groups: 0

Topological Properties
Globularity: 0.172186	Sterimol/B1: 1.99989	Sterimol/B2: 4.66457	Sterimol/B3: 5.378
Sterimol/B4: 8.99296	Sterimol/L: 16.178

Surface and Volume Properties
Accessible surface: 663.703	Positive charged surface: 431.332	Negative charged surface: 232.372	Volume: 383
Hydrophobic surface: 459.505	Hydrophilic surface: 204.198

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.