MMsINC Database Search


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MMsINC code: MMs02048758

Type: Neutral
Formula: C₁₈H₁₇FN₂OS

SMILES:

S=C1NC2CC(Oc3c2cc(F)cc3)(N1c1cc(ccc1)C)C

InChI:

InChI=1/C18H17FN2OS/c1-11-4-3-5-13(8-11)21-17(23)20-15-10-18(21,2)22-16-7-6-12(19)9-14(15)16/h3-9,15H,10H2,1-2H3,(H,20,23)/t15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7928 kcal/mol

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

Topological Properties
Globularity: 0.170072	Sterimol/B1: 2.35647	Sterimol/B2: 4.49844	Sterimol/B3: 5.1601
Sterimol/B4: 7.25375	Sterimol/L: 13.6631

Surface and Volume Properties
Accessible surface: 529.612	Positive charged surface: 296.812	Negative charged surface: 232.801	Volume: 298.75
Hydrophobic surface: 428.144	Hydrophilic surface: 101.468

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.