MMsINC Database Search


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MMsINC code: MMs03775269

Type: Neutral
Formula: C₁₈H₁₈FN₃OS

SMILES:

S(CCC(NC(=O)c1cc(F)ccc1)c1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C18H18FN3OS/c1-24-10-9-16(17-20-14-7-2-3-8-15(14)21-17)22-18(23)12-5-4-6-13(19)11-12/h2-8,11,16H,9-10H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5088 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.03906	SlogP: 4.0217	Reactive groups: 0

Topological Properties
Globularity: 0.0449543	Sterimol/B1: 2.33645	Sterimol/B2: 2.64055	Sterimol/B3: 3.97074
Sterimol/B4: 10.3775	Sterimol/L: 16.0434

Surface and Volume Properties
Accessible surface: 608.254	Positive charged surface: 325.5	Negative charged surface: 282.754	Volume: 318.625
Hydrophobic surface: 514.016	Hydrophilic surface: 94.238

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.