MMsINC Database Search


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MMsINC code: MMs03299734

Type: Neutral
Formula: C₂₁H₁₇FN₄OS

SMILES:

S1\C(=C\c2cc(n(c2C)-c2ccncc2)C)\C(=O)N=C1Nc1ccc(F)cc1

InChI:

InChI=1/C21H17FN4OS/c1-13-11-15(14(2)26(13)18-7-9-23-10-8-18)12-19-20(27)25-21(28-19)24-17-5-3-16(22)4-6-17/h3-12H,1-2H3,(H,24,25,27)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.513 kcal/mol

Physical Properties
Molecular Weight: 392.458 g/mol	logS: -4.834	SlogP: 4.71064	Reactive groups: 0

Topological Properties
Globularity: 0.0453869	Sterimol/B1: 2.42153	Sterimol/B2: 2.46171	Sterimol/B3: 5.20282
Sterimol/B4: 7.03443	Sterimol/L: 19.5439

Surface and Volume Properties
Accessible surface: 641.782	Positive charged surface: 374.66	Negative charged surface: 267.122	Volume: 359.375
Hydrophobic surface: 507.288	Hydrophilic surface: 134.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.