MMsINC Database Search


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MMsINC code: MMs00387389

Type: Neutral
Formula: C₁₈H₁₉FN₄O₃S

SMILES:

S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1CCOC)-c1ccoc1C

InChI:

InChI=1/C18H19FN4O3S/c1-12-15(6-8-26-12)17-21-22-18(23(17)7-9-25-2)27-11-16(24)20-14-5-3-4-13(19)10-14/h3-6,8,10H,7,9,11H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3712 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -6.53228	SlogP: 3.62922	Reactive groups: 0

Topological Properties
Globularity: 0.0445145	Sterimol/B1: 2.21667	Sterimol/B2: 2.22997	Sterimol/B3: 5.80466
Sterimol/B4: 9.11718	Sterimol/L: 19.4597

Surface and Volume Properties
Accessible surface: 667.831	Positive charged surface: 390.504	Negative charged surface: 277.327	Volume: 349.75
Hydrophobic surface: 539.82	Hydrophilic surface: 128.011

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.