MMsINC Database Search


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MMsINC code: MMs00979545

Type: Neutral
Formula: C₂₀H₂₁FN₄O₂S

SMILES:

s1c2n(nc(c2cc1C(=O)NCCCN1CCCC1=O)-c1ccccc1F)C

InChI:

InChI=1/C20H21FN4O2S/c1-24-20-14(18(23-24)13-6-2-3-7-15(13)21)12-16(28-20)19(27)22-9-5-11-25-10-4-8-17(25)26/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7975 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -5.46995	SlogP: 3.5424	Reactive groups: 0

Topological Properties
Globularity: 0.0176437	Sterimol/B1: 1.969	Sterimol/B2: 3.44321	Sterimol/B3: 3.95891
Sterimol/B4: 9.32789	Sterimol/L: 21.1096

Surface and Volume Properties
Accessible surface: 682.618	Positive charged surface: 425.547	Negative charged surface: 251.486	Volume: 365.5
Hydrophobic surface: 579.272	Hydrophilic surface: 103.346

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.