MMsINC Database Search


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MMsINC code: MMs00218722

Type: Neutral
Formula: C₂₅H₂₆FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccccc1F)C

InChI:

InChI=1/C25H26FN3O3S/c1-33(31,32)29(19-20-7-3-2-4-8-20)22-13-11-21(12-14-22)25(30)28-17-15-27(16-18-28)24-10-6-5-9-23(24)26/h2-14H,15-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.641 kcal/mol

Physical Properties
Molecular Weight: 467.565 g/mol	logS: -5.27205	SlogP: 4.0207	Reactive groups: 0

Topological Properties
Globularity: 0.0633108	Sterimol/B1: 2.41899	Sterimol/B2: 2.76039	Sterimol/B3: 5.70919
Sterimol/B4: 7.5365	Sterimol/L: 20.3606

Surface and Volume Properties
Accessible surface: 719.349	Positive charged surface: 411.648	Negative charged surface: 307.701	Volume: 430.125
Hydrophobic surface: 606.891	Hydrophilic surface: 112.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.