MMsINC Database Search


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MMsINC code: MMs03153512

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃S

SMILES:

s1cccc1CNC(=O)COCC(=O)N1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C19H22FN3O3S/c20-15-3-5-16(6-4-15)22-7-9-23(10-8-22)19(25)14-26-13-18(24)21-12-17-2-1-11-27-17/h1-6,11H,7-10,12-14H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.571 kcal/mol

Physical Properties
Molecular Weight: 391.467 g/mol	logS: -3.71247	SlogP: 2.1352	Reactive groups: 0

Topological Properties
Globularity: 0.0352811	Sterimol/B1: 2.75637	Sterimol/B2: 3.31906	Sterimol/B3: 4.58764
Sterimol/B4: 6.16784	Sterimol/L: 22.4822

Surface and Volume Properties
Accessible surface: 683.339	Positive charged surface: 416.713	Negative charged surface: 266.626	Volume: 357.25
Hydrophobic surface: 568.628	Hydrophilic surface: 114.711

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.