MMsINC Database Search


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MMsINC code: MMs02127176

Type: Neutral
Formula: C₁₀H₁₄FN₃S

SMILES:

S=C(NCc1ccc(F)cc1)NN(C)C

InChI:

InChI=1/C10H14FN3S/c1-14(2)13-10(15)12-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H2,12,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8208 kcal/mol

Physical Properties
Molecular Weight: 227.307 g/mol	logS: -2.47515	SlogP: 1.5328	Reactive groups: 0

Topological Properties
Globularity: 0.164045	Sterimol/B1: 2.42295	Sterimol/B2: 2.63821	Sterimol/B3: 4.85409
Sterimol/B4: 6.5945	Sterimol/L: 12.5885

Surface and Volume Properties
Accessible surface: 461.205	Positive charged surface: 293.187	Negative charged surface: 168.017	Volume: 216.875
Hydrophobic surface: 366.698	Hydrophilic surface: 94.507

Pharmacophoric Properties
Hydrogen bond donors: 2	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.