MMsINC Database Search


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MMsINC code: MMs02599508

Type: Neutral
Formula: C₁₀H₁₂FN₃S

SMILES:

S\C(=N\N=C/c1ccc(F)cc1)\NCC

InChI:

InChI=1/C10H12FN3S/c1-2-12-10(15)14-13-7-8-3-5-9(11)6-4-8/h3-7H,2H2,1H3,(H2,12,14,15)/b13-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5978 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.53163	SlogP: 2.0549	Reactive groups: 0

Topological Properties
Globularity: 0.0125142	Sterimol/B1: 2.40392	Sterimol/B2: 2.46966	Sterimol/B3: 3.10652
Sterimol/B4: 6.22527	Sterimol/L: 13.9305

Surface and Volume Properties
Accessible surface: 442.628	Positive charged surface: 260.088	Negative charged surface: 182.54	Volume: 210.125
Hydrophobic surface: 307.136	Hydrophilic surface: 135.492

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.