MMsINC Database Search


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MMsINC code: MMs01187354

Type: Neutral
Formula: C₁₈H₂₁F₃N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NC(C)C)c1nc(cc(n1)N1CCCC1)C(F)(F)F

InChI:

InChI=1/C18H21F3N4O2S/c1-11(2)22-16(26)13-6-5-12(27-13)10-28-17-23-14(18(19,20)21)9-15(24-17)25-7-3-4-8-25/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7028 kcal/mol

Physical Properties
Molecular Weight: 414.452 g/mol	logS: -6.38434	SlogP: 4.697	Reactive groups: 0

Topological Properties
Globularity: 0.0800379	Sterimol/B1: 2.38134	Sterimol/B2: 3.99732	Sterimol/B3: 6.65334
Sterimol/B4: 6.88442	Sterimol/L: 18.2359

Surface and Volume Properties
Accessible surface: 690.091	Positive charged surface: 405.766	Negative charged surface: 284.325	Volume: 360.625
Hydrophobic surface: 414.088	Hydrophilic surface: 276.003

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.