MMsINC Database Search


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MMsINC code: MMs01191240

Type: Neutral
Formula: C₁₈H₁₈FN₃O₂S

SMILES:

S1CC(=O)N(C(C(=O)NCc2cccnc2)C)C1c1ccc(F)cc1

InChI:

InChI=1/C18H18FN3O2S/c1-12(17(24)21-10-13-3-2-8-20-9-13)22-16(23)11-25-18(22)14-4-6-15(19)7-5-14/h2-9,12,18H,10-11H2,1H3,(H,21,24)/t12-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4438 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -3.75099	SlogP: 2.8615	Reactive groups: 0

Topological Properties
Globularity: 0.105472	Sterimol/B1: 2.28028	Sterimol/B2: 2.85086	Sterimol/B3: 5.34012
Sterimol/B4: 8.55301	Sterimol/L: 15.3784

Surface and Volume Properties
Accessible surface: 579.982	Positive charged surface: 346.857	Negative charged surface: 233.125	Volume: 324.125
Hydrophobic surface: 452.671	Hydrophilic surface: 127.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.