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MMsINC code: MMs01212109

Type: Neutral
Formula: C₁₅H₂₀FN₃O₂S

SMILES:

S1CC(=O)N(CC(=O)NCCN(C)C)C1c1cc(F)ccc1

InChI:

InChI=1/C15H20FN3O2S/c1-18(2)7-6-17-13(20)9-19-14(21)10-22-15(19)11-4-3-5-12(16)8-11/h3-5,8,15H,6-7,9-10H2,1-2H3,(H,17,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0472 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -2.81191	SlogP: 1.173	Reactive groups: 0

Topological Properties
Globularity: 0.0686791	Sterimol/B1: 3.63762	Sterimol/B2: 3.77333	Sterimol/B3: 4.20045
Sterimol/B4: 6.92648	Sterimol/L: 14.9169

Surface and Volume Properties
Accessible surface: 574.284	Positive charged surface: 390.727	Negative charged surface: 183.556	Volume: 303.25
Hydrophobic surface: 454.922	Hydrophilic surface: 119.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01212110
COMGENEX-ZINC06832819