MMsINC Database Search


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MMsINC code: MMs03588701

Type: Neutral
Formula: C₂₁H₂₃FN₄OS

SMILES:

S=C(Nc1ccc(OC)cc1)N(Cc1ccc(F)cc1)CCCn1ccnc1

InChI:

InChI=1/C21H23FN4OS/c1-27-20-9-7-19(8-10-20)24-21(28)26(13-2-12-25-14-11-23-16-25)15-17-3-5-18(22)6-4-17/h3-11,14,16H,2,12-13,15H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.702 kcal/mol

Physical Properties
Molecular Weight: 398.506 g/mol	logS: -5.38338	SlogP: 4.8529	Reactive groups: 0

Topological Properties
Globularity: 0.0745836	Sterimol/B1: 3.36681	Sterimol/B2: 3.4928	Sterimol/B3: 4.22128
Sterimol/B4: 10.7855	Sterimol/L: 17.9533

Surface and Volume Properties
Accessible surface: 684.365	Positive charged surface: 439.806	Negative charged surface: 244.559	Volume: 381.25
Hydrophobic surface: 582.598	Hydrophilic surface: 101.767

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.