MMsINC Database Search


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MMsINC code: MMs01187355

Type: Neutral
Formula: C₁₈H₂₃F₃N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC(C)C)c1nc(cc(n1)N(CC)CC)C(F)(F)F

InChI:

InChI=1/C18H23F3N4O2S/c1-5-25(6-2)15-9-14(18(19,20)21)23-17(24-15)28-10-12-7-8-13(27-12)16(26)22-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3435 kcal/mol

Physical Properties
Molecular Weight: 416.468 g/mol	logS: -6.48638	SlogP: 4.943	Reactive groups: 0

Topological Properties
Globularity: 0.0900129	Sterimol/B1: 2.22187	Sterimol/B2: 4.24347	Sterimol/B3: 6.42977
Sterimol/B4: 6.97587	Sterimol/L: 19.4281

Surface and Volume Properties
Accessible surface: 708.311	Positive charged surface: 407.325	Negative charged surface: 300.986	Volume: 370.625
Hydrophobic surface: 392.596	Hydrophilic surface: 315.715

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.