MMsINC Database Search


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MMsINC code: MMs01698802

Type: Neutral
Formula: C₁₇H₂₀FN₃OS

SMILES:

S(C)c1nc(C)c(CCC(=O)NCc2ccc(F)cc2)c(n1)C

InChI:

InChI=1/C17H20FN3OS/c1-11-15(12(2)21-17(20-11)23-3)8-9-16(22)19-10-13-4-6-14(18)7-5-13/h4-7H,8-10H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1089 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -4.69006	SlogP: 3.46981	Reactive groups: 0

Topological Properties
Globularity: 0.0735191	Sterimol/B1: 2.45943	Sterimol/B2: 2.69833	Sterimol/B3: 5.17463
Sterimol/B4: 7.05851	Sterimol/L: 18.618

Surface and Volume Properties
Accessible surface: 608.132	Positive charged surface: 346.08	Negative charged surface: 262.053	Volume: 316
Hydrophobic surface: 488.474	Hydrophilic surface: 119.658

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