MMsINC Database Search


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MMsINC code: MMs01201147

Type: Neutral
Formula: C₁₉H₂₈N₄O₄S

SMILES:

S(Cc1oc(cc1)C(=O)NCCOC)c1nc(cc(n1)N(CC)CC)COC

InChI:

InChI=1/C19H28N4O4S/c1-5-23(6-2)17-11-14(12-26-4)21-19(22-17)28-13-15-7-8-16(27-15)18(24)20-9-10-25-3/h7-8,11H,5-6,9-10,12-13H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2107 kcal/mol

Physical Properties
Molecular Weight: 408.523 g/mol	logS: -5.03425	SlogP: 3.2635	Reactive groups: 0

Topological Properties
Globularity: 0.135658	Sterimol/B1: 3.43232	Sterimol/B2: 4.0363	Sterimol/B3: 7.32276
Sterimol/B4: 8.14458	Sterimol/L: 18.5415

Surface and Volume Properties
Accessible surface: 766.47	Positive charged surface: 591.23	Negative charged surface: 175.24	Volume: 395.5
Hydrophobic surface: 575.695	Hydrophilic surface: 190.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.