MMsINC Database Search


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MMsINC code: MMs00564082

Type: Neutral
Formula: C₁₉H₂₇N₃O₄S

SMILES:

S(=O)(=O)(CC)c1ccc(N2CCC(NC3CC(=O)N(CC)C3=O)CC2)cc1

InChI:

InChI=1/C19H27N3O4S/c1-3-22-18(23)13-17(19(22)24)20-14-9-11-21(12-10-14)15-5-7-16(8-6-15)27(25,26)4-2/h5-8,14,17,20H,3-4,9-13H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6027 kcal/mol

Physical Properties
Molecular Weight: 393.508 g/mol	logS: -2.91137	SlogP: 1.186	Reactive groups: 0

Topological Properties
Globularity: 0.0491674	Sterimol/B1: 2.32626	Sterimol/B2: 3.68314	Sterimol/B3: 4.28374
Sterimol/B4: 6.18814	Sterimol/L: 19.9594

Surface and Volume Properties
Accessible surface: 661.431	Positive charged surface: 426.04	Negative charged surface: 235.39	Volume: 365.25
Hydrophobic surface: 466.213	Hydrophilic surface: 195.218

Pharmacophoric Properties
Hydrogen bond donors: 1	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.