MMsINC Database Search


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MMsINC code: MMs01186844

Type: Neutral
Formula: C₂₀H₂₈N₄O₄S

SMILES:

S(Cc1oc(cc1)C(=O)NCCOC)c1nc(cc(n1)N1CCOCC1)C(C)C

InChI:

InChI=1/C20H28N4O4S/c1-14(2)16-12-18(24-7-10-27-11-8-24)23-20(22-16)29-13-15-4-5-17(28-15)19(25)21-6-9-26-3/h4-5,12,14H,6-11,13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3537 kcal/mol

Physical Properties
Molecular Weight: 420.534 g/mol	logS: -5.11912	SlogP: 2.9645	Reactive groups: 0

Topological Properties
Globularity: 0.145142	Sterimol/B1: 2.35305	Sterimol/B2: 4.62811	Sterimol/B3: 5.93442
Sterimol/B4: 9.97298	Sterimol/L: 17.9906

Surface and Volume Properties
Accessible surface: 755.145	Positive charged surface: 565.967	Negative charged surface: 189.178	Volume: 399.75
Hydrophobic surface: 558.832	Hydrophilic surface: 196.313

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.