MMsINC Database Search


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MMsINC code: MMs02515149

Type: Neutral
Formula: C₉H₁₂FN₃O₂S

SMILES:

S1C(N2C=CC(=NC2=O)N)C(F)CC1CO

InChI:

InChI=1/C9H12FN3O2S/c10-6-3-5(4-14)16-8(6)13-2-1-7(11)12-9(13)15/h1-2,5-6,8,14H,3-4H2,(H2,11,12,15)/t5-,6-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1317 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -1.85219	SlogP: 0.8748	Reactive groups: 0

Topological Properties
Globularity: 0.0773706	Sterimol/B1: 2.97187	Sterimol/B2: 3.09117	Sterimol/B3: 3.81913
Sterimol/B4: 4.03252	Sterimol/L: 14.1003

Surface and Volume Properties
Accessible surface: 415.934	Positive charged surface: 256.445	Negative charged surface: 159.489	Volume: 202.125
Hydrophobic surface: 181.601	Hydrophilic surface: 234.333

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.