MMsINC Database Search


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MMsINC code: MMs02131374

Type: Neutral
Formula: C₁₄H₁₄FN₃S

SMILES:

S=C(Nc1cc(F)ccc1)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C14H14FN3S/c1-9-6-10(2)16-13(7-9)18-14(19)17-12-5-3-4-11(15)8-12/h3-8H,1-2H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.038 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.6041	SlogP: 3.64644	Reactive groups: 0

Topological Properties
Globularity: 0.0288622	Sterimol/B1: 2.53031	Sterimol/B2: 2.85337	Sterimol/B3: 3.00138
Sterimol/B4: 6.19896	Sterimol/L: 15.5535

Surface and Volume Properties
Accessible surface: 495.705	Positive charged surface: 285.686	Negative charged surface: 210.019	Volume: 254.375
Hydrophobic surface: 410.351	Hydrophilic surface: 85.354

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.