MMsINC Database Search


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MMsINC code: MMs00416817

Type: Neutral
Formula: C₁₈H₁₈FN₅OS

SMILES:

S(CC(=O)Nc1c(n(nc1C)C)C)c1nc(ccn1)-c1ccc(F)cc1

InChI:

InChI=1/C18H18FN5OS/c1-11-17(12(2)24(3)23-11)22-16(25)10-26-18-20-9-8-15(21-18)13-4-6-14(19)7-5-13/h4-9H,10H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3111 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.5543	SlogP: 3.72304	Reactive groups: 0

Topological Properties
Globularity: 0.030916	Sterimol/B1: 2.17168	Sterimol/B2: 2.19561	Sterimol/B3: 4.85675
Sterimol/B4: 7.12694	Sterimol/L: 20.8177

Surface and Volume Properties
Accessible surface: 645	Positive charged surface: 396.077	Negative charged surface: 243.514	Volume: 341.875
Hydrophobic surface: 525.478	Hydrophilic surface: 119.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.