MMsINC Database Search


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MMsINC code: MMs02640311

Type: Neutral
Formula: C₁₄H₁₄F₃N₃S

SMILES:

s1cccc1-c1nc(nc(c1)C(F)(F)F)NC1CCCC1

InChI:

InChI=1/C14H14F3N3S/c15-14(16,17)12-8-10(11-6-3-7-21-11)19-13(20-12)18-9-4-1-2-5-9/h3,6-9H,1-2,4-5H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2592 kcal/mol

Physical Properties
Molecular Weight: 313.347 g/mol	logS: -4.86906	SlogP: 4.8899	Reactive groups: 0

Topological Properties
Globularity: 0.0573425	Sterimol/B1: 2.52785	Sterimol/B2: 3.34413	Sterimol/B3: 3.64153
Sterimol/B4: 8.02404	Sterimol/L: 15.446

Surface and Volume Properties
Accessible surface: 526.878	Positive charged surface: 261.854	Negative charged surface: 265.024	Volume: 266.25
Hydrophobic surface: 381.75	Hydrophilic surface: 145.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.