MMsINC Database Search


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MMsINC code: MMs02223116

Type: Neutral
Formula: C₁₆H₂₀N₄O₄S

SMILES:

S(=O)(=O)(Cc1cc2OCOc2cc1)c1cnc(nc1N)NCCCC

InChI:

InChI=1/C16H20N4O4S/c1-2-3-6-18-16-19-8-14(15(17)20-16)25(21,22)9-11-4-5-12-13(7-11)24-10-23-12/h4-5,7-8H,2-3,6,9-10H2,1H3,(H3,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7466 kcal/mol

Physical Properties
Molecular Weight: 364.426 g/mol	logS: -3.62597	SlogP: 2.2398	Reactive groups: 0

Topological Properties
Globularity: 0.0175751	Sterimol/B1: 2.52724	Sterimol/B2: 4.09696	Sterimol/B3: 4.14753
Sterimol/B4: 4.78195	Sterimol/L: 21.7087

Surface and Volume Properties
Accessible surface: 620.711	Positive charged surface: 433.624	Negative charged surface: 187.087	Volume: 322.75
Hydrophobic surface: 384.908	Hydrophilic surface: 235.803

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.