MMsINC Database Search


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MMsINC code: MMs02041249

Type: Neutral
Formula: C₂₀H₂₄FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1)CCNC(=O)Cc1ccc(F)cc1

InChI:

InChI=1/C20H24FN3O3S/c21-18-8-6-17(7-9-18)16-20(25)22-10-15-28(26,27)24-13-11-23(12-14-24)19-4-2-1-3-5-19/h1-9H,10-16H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.567 kcal/mol

Physical Properties
Molecular Weight: 405.494 g/mol	logS: -3.64209	SlogP: 1.63637	Reactive groups: 0

Topological Properties
Globularity: 0.0587148	Sterimol/B1: 2.37166	Sterimol/B2: 3.54611	Sterimol/B3: 3.94222
Sterimol/B4: 8.04818	Sterimol/L: 20.6801

Surface and Volume Properties
Accessible surface: 682.033	Positive charged surface: 415.691	Negative charged surface: 266.342	Volume: 369.875
Hydrophobic surface: 570.465	Hydrophilic surface: 111.568

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.