MMsINC Database Search


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MMsINC code: MMs00927396

Type: Neutral
Formula: C₁₈H₁₇FN₆O₂S

SMILES:

S(c1nc2N(C)C(=O)N(C)C(=O)c2n1Cc1ccc(F)cc1)c1nccn1C

InChI:

InChI=1/C18H17FN6O2S/c1-22-9-8-20-16(22)28-17-21-14-13(15(26)24(3)18(27)23(14)2)25(17)10-11-4-6-12(19)7-5-11/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3417 kcal/mol

Physical Properties
Molecular Weight: 400.438 g/mol	logS: -5.29818	SlogP: 3.2226	Reactive groups: 0

Topological Properties
Globularity: 0.0924015	Sterimol/B1: 3.11308	Sterimol/B2: 4.52247	Sterimol/B3: 6.3067
Sterimol/B4: 6.79772	Sterimol/L: 14.8828

Surface and Volume Properties
Accessible surface: 613.743	Positive charged surface: 437.222	Negative charged surface: 176.521	Volume: 352.25
Hydrophobic surface: 490.369	Hydrophilic surface: 123.374

Pharmacophoric Properties
Hydrogen bond donors: 0	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.