MMsINC Database Search


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MMsINC code: MMs01665629

Type: Neutral
Formula: C₁₇H₂₄FN₃O₄S

SMILES:

S1(=O)(=O)CC(NC(=O)CN(CC(=O)NCc2ccc(F)cc2)CC)CC1

InChI:

InChI=1/C17H24FN3O4S/c1-2-21(11-17(23)20-15-7-8-26(24,25)12-15)10-16(22)19-9-13-3-5-14(18)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8966 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -2.68544	SlogP: 0.3335	Reactive groups: 0

Topological Properties
Globularity: 0.0468578	Sterimol/B1: 2.46699	Sterimol/B2: 2.86146	Sterimol/B3: 3.88698
Sterimol/B4: 10.4697	Sterimol/L: 17.7985

Surface and Volume Properties
Accessible surface: 661.441	Positive charged surface: 407.019	Negative charged surface: 254.422	Volume: 346.625
Hydrophobic surface: 484.651	Hydrophilic surface: 176.79

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.