MMsINC Database Search


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MMsINC code: MMs02042775

Type: Neutral
Formula: C₁₉H₂₂FN₃O₂S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=S)c1ccc(N(C)C)cc1)c1ccc(F)cc1

InChI:

InChI=1/C19H22FN3O2S2/c1-21(2)17-7-3-15(4-8-17)19(26)22-11-13-23(14-12-22)27(24,25)18-9-5-16(20)6-10-18/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.112 kcal/mol

Physical Properties
Molecular Weight: 407.534 g/mol	logS: -4.97605	SlogP: 2.5737	Reactive groups: 0

Topological Properties
Globularity: 0.0837362	Sterimol/B1: 2.71974	Sterimol/B2: 4.02399	Sterimol/B3: 5.61652
Sterimol/B4: 7.15081	Sterimol/L: 17.6253

Surface and Volume Properties
Accessible surface: 641.346	Positive charged surface: 388.618	Negative charged surface: 252.727	Volume: 363
Hydrophobic surface: 528.996	Hydrophilic surface: 112.35

Pharmacophoric Properties
Hydrogen bond donors: 0	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.