MMsINC Database Search


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MMsINC code: MMs00244106

Type: Neutral
Formula: C₂₁H₂₁FN₄O₂S

SMILES:

S(CC(=O)Nc1cc(NC(=O)C)ccc1)c1ncc(n1CC)-c1ccc(F)cc1

InChI:

InChI=1/C21H21FN4O2S/c1-3-26-19(15-7-9-16(22)10-8-15)12-23-21(26)29-13-20(28)25-18-6-4-5-17(11-18)24-14(2)27/h4-12H,3,13H2,1-2H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.125 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.7295	SlogP: 4.6647	Reactive groups: 0

Topological Properties
Globularity: 0.00966223	Sterimol/B1: 2.4473	Sterimol/B2: 2.65497	Sterimol/B3: 3.30879
Sterimol/B4: 7.14312	Sterimol/L: 23.6809

Surface and Volume Properties
Accessible surface: 699.699	Positive charged surface: 419.142	Negative charged surface: 280.556	Volume: 378.875
Hydrophobic surface: 538.688	Hydrophilic surface: 161.011

Pharmacophoric Properties
Hydrogen bond donors: 2	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.