MMsINC Database Search


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MMsINC code: MMs02681714

Type: Neutral
Formula: C₁₈H₁₇FN₂OS

SMILES:

S=C1NC2CC(Oc3c2cc(cc3)C)(N1c1ccc(F)cc1)C

InChI:

InChI=1/C18H17FN2OS/c1-11-3-8-16-14(9-11)15-10-18(2,22-16)21(17(23)20-15)13-6-4-12(19)5-7-13/h3-9,15H,10H2,1-2H3,(H,20,23)/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3515 kcal/mol

Physical Properties
Molecular Weight: 328.411 g/mol	logS: -6.24558	SlogP: 4.16412	Reactive groups: 0

Topological Properties
Globularity: 0.146244	Sterimol/B1: 3.91265	Sterimol/B2: 4.77225	Sterimol/B3: 4.84744
Sterimol/B4: 5.53183	Sterimol/L: 14.7019

Surface and Volume Properties
Accessible surface: 529.644	Positive charged surface: 293.813	Negative charged surface: 235.83	Volume: 301.625
Hydrophobic surface: 429.819	Hydrophilic surface: 99.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.