MMsINC Database Search


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MMsINC code: MMs00251695

Type: Neutral
Formula: C₂₀H₂₅FN₂O₃S

SMILES:

S1CC(CC1=O)C(=O)N(Cc1ccc(F)cc1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C20H25FN2O3S/c21-16-8-6-14(7-9-16)11-23(20(26)15-10-19(25)27-13-15)12-18(24)22-17-4-2-1-3-5-17/h6-9,15,17H,1-5,10-13H2,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1595 kcal/mol

Physical Properties
Molecular Weight: 392.495 g/mol	logS: -4.53014	SlogP: 3.1493	Reactive groups: 0

Topological Properties
Globularity: 0.0807214	Sterimol/B1: 2.92708	Sterimol/B2: 4.49011	Sterimol/B3: 5.34381
Sterimol/B4: 8.77003	Sterimol/L: 16.7498

Surface and Volume Properties
Accessible surface: 645.037	Positive charged surface: 391.799	Negative charged surface: 253.238	Volume: 362.625
Hydrophobic surface: 483.984	Hydrophilic surface: 161.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.