MMsINC Database Search


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MMsINC code: MMs01399134

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)CN2c3c(CC2C)cccc3)cc1

InChI:

InChI=1/C19H23N3O3S/c1-14-12-15-6-4-5-7-18(15)22(14)13-19(23)20-16-8-10-17(11-9-16)26(24,25)21(2)3/h4-11,14H,12-13H2,1-3H3,(H,20,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.72 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -3.73336	SlogP: 2.32657	Reactive groups: 0

Topological Properties
Globularity: 0.0641861	Sterimol/B1: 2.43978	Sterimol/B2: 3.02918	Sterimol/B3: 4.85547
Sterimol/B4: 6.82237	Sterimol/L: 19.4343

Surface and Volume Properties
Accessible surface: 635.937	Positive charged surface: 416.553	Negative charged surface: 219.384	Volume: 353.25
Hydrophobic surface: 519.646	Hydrophilic surface: 116.291

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: no related molecules available.