MMsINC Database Search


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MMsINC code: MMs02670645

Type: Neutral
Formula: C₁₆H₁₈FN₃S

SMILES:

S(CC)c1nc(nc(N2CCCC2)c1)-c1ccc(F)cc1

InChI:

InChI=1/C16H18FN3S/c1-2-21-15-11-14(20-9-3-4-10-20)18-16(19-15)12-5-7-13(17)8-6-12/h5-8,11H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3244 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.7193	SlogP: 3.9949	Reactive groups: 0

Topological Properties
Globularity: 0.0379224	Sterimol/B1: 2.15407	Sterimol/B2: 2.91319	Sterimol/B3: 3.33997
Sterimol/B4: 10.4763	Sterimol/L: 13.9875

Surface and Volume Properties
Accessible surface: 549.369	Positive charged surface: 338.691	Negative charged surface: 204.988	Volume: 292
Hydrophobic surface: 440.529	Hydrophilic surface: 108.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.