MMsINC Database Search


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MMsINC code: MMs01724496

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S₂

SMILES:

s1cc(nc1NC(=O)c1cccnc1SC)-c1cc(OC)ccc1OC

InChI:

InChI=1/C18H17N3O3S2/c1-23-11-6-7-15(24-2)13(9-11)14-10-26-18(20-14)21-16(22)12-5-4-8-19-17(12)25-3/h4-10H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.068 kcal/mol

Physical Properties
Molecular Weight: 387.484 g/mol	logS: -5.3967	SlogP: 4.1965	Reactive groups: 0

Topological Properties
Globularity: 0.00429461	Sterimol/B1: 2.37363	Sterimol/B2: 2.38372	Sterimol/B3: 3.54591
Sterimol/B4: 6.68104	Sterimol/L: 19.2008

Surface and Volume Properties
Accessible surface: 635.024	Positive charged surface: 423.645	Negative charged surface: 211.38	Volume: 346
Hydrophobic surface: 537.49	Hydrophilic surface: 97.534

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.