MMsINC Database Search


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MMsINC code: MMs01013829

Type: Neutral
Formula: C₂₃H₂₀FN₃OS

SMILES:

S(Cc1ccc(F)cc1)c1[nH]c2cc(ccc2n1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H20FN3OS/c1-15-2-4-16(5-3-15)13-25-22(28)18-8-11-20-21(12-18)27-23(26-20)29-14-17-6-9-19(24)10-7-17/h2-12H,13-14H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1363 kcal/mol

Physical Properties
Molecular Weight: 405.497 g/mol	logS: -7.87855	SlogP: 5.76552	Reactive groups: 0

Topological Properties
Globularity: 0.0272457	Sterimol/B1: 2.10249	Sterimol/B2: 3.61913	Sterimol/B3: 3.62018
Sterimol/B4: 7.35252	Sterimol/L: 24.0517

Surface and Volume Properties
Accessible surface: 726.19	Positive charged surface: 397.456	Negative charged surface: 328.734	Volume: 384.625
Hydrophobic surface: 589.17	Hydrophilic surface: 137.02

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.