MMsINC Database Search


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MMsINC code: MMs01999507

Type: Neutral
Formula: C₁₆H₁₈N₄O₄S

SMILES:

S(CC=C)c1nc(N)c(NC(=O)c2cc(OC)c(OC)cc2)c(O)n1

InChI:

InChI=1/C16H18N4O4S/c1-4-7-25-16-19-13(17)12(15(22)20-16)18-14(21)9-5-6-10(23-2)11(8-9)24-3/h4-6,8H,1,7H2,2-3H3,(H,18,21)(H3,17,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6931 kcal/mol

Physical Properties
Molecular Weight: 362.41 g/mol	logS: -4.45931	SlogP: 2.312	Reactive groups: 0

Topological Properties
Globularity: 0.0429813	Sterimol/B1: 3.07169	Sterimol/B2: 3.18659	Sterimol/B3: 4.76848
Sterimol/B4: 7.05043	Sterimol/L: 20.325

Surface and Volume Properties
Accessible surface: 637.556	Positive charged surface: 433.188	Negative charged surface: 204.368	Volume: 325.25
Hydrophobic surface: 343.357	Hydrophilic surface: 294.199

Pharmacophoric Properties
Hydrogen bond donors: 3	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.