MMsINC Database Search


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MMsINC code: MMs01283166

Type: Neutral
Formula: C₁₃H₁₈FN₃O₂S

SMILES:

S(CCC(NC(=O)N)C(=O)NCc1ccc(F)cc1)C

InChI:

InChI=1/C13H18FN3O2S/c1-20-7-6-11(17-13(15)19)12(18)16-8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,16,18)(H3,15,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6624 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.13942	SlogP: 1.4983	Reactive groups: 0

Topological Properties
Globularity: 0.0712917	Sterimol/B1: 2.28967	Sterimol/B2: 3.45726	Sterimol/B3: 3.6218
Sterimol/B4: 8.4295	Sterimol/L: 15.4794

Surface and Volume Properties
Accessible surface: 553.37	Positive charged surface: 335.793	Negative charged surface: 217.578	Volume: 274.75
Hydrophobic surface: 363.041	Hydrophilic surface: 190.329

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

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.