MMsINC Database Search


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MMsINC code: MMs00186662

Type: Neutral
Formula: C₁₇H₂₀N₄O₅S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)CCC(OC)=O)cc1

InChI:

InChI=1/C17H20N4O5S/c1-11-10-12(2)19-17(18-11)21-27(24,25)14-6-4-13(5-7-14)20-15(22)8-9-16(23)26-3/h4-7,10H,8-9H2,1-3H3,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8499 kcal/mol

Physical Properties
Molecular Weight: 392.436 g/mol	logS: -3.5522	SlogP: 1.78594	Reactive groups: 1

Topological Properties
Globularity: 0.0498658	Sterimol/B1: 2.22873	Sterimol/B2: 2.52491	Sterimol/B3: 5.7474
Sterimol/B4: 8.12976	Sterimol/L: 21.1965

Surface and Volume Properties
Accessible surface: 648.209	Positive charged surface: 412.648	Negative charged surface: 235.562	Volume: 344.5
Hydrophobic surface: 451.441	Hydrophilic surface: 196.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.