MMsINC Database Search


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MMsINC code: MMs01277702

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(cc1)C)cccc2)CC

InChI:

InChI=1/C19H22N2O3S/c1-3-25(23,24)21-13-16-7-5-4-6-15(16)12-18(21)19(22)20-17-10-8-14(2)9-11-17/h4-11,18H,3,12-13H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1746 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.22391	SlogP: 2.97649	Reactive groups: 0

Topological Properties
Globularity: 0.108702	Sterimol/B1: 2.32166	Sterimol/B2: 2.60396	Sterimol/B3: 5.14757
Sterimol/B4: 7.78968	Sterimol/L: 17.4405

Surface and Volume Properties
Accessible surface: 597.753	Positive charged surface: 362.52	Negative charged surface: 235.234	Volume: 337.625
Hydrophobic surface: 509.484	Hydrophilic surface: 88.269

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.