MMsINC Database Search


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MMsINC code: MMs03736040

Type: Neutral
Formula: C₁₈H₁₈N₆O₄S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)CSc1nc2N(C)C(=O)N(C)C(=O)c2n1C

InChI:

InChI=1/C18H18N6O4S2/c1-22-13-14(23(2)18(27)24(3)15(13)26)21-17(22)29-8-12(25)20-16-19-10-6-5-9(28-4)7-11(10)30-16/h5-7H,8H2,1-4H3,(H,19,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6592 kcal/mol

Physical Properties
Molecular Weight: 446.512 g/mol	logS: -5.64513	SlogP: 2.7702	Reactive groups: 0

Topological Properties
Globularity: 0.00426789	Sterimol/B1: 1.969	Sterimol/B2: 2.39676	Sterimol/B3: 2.51303
Sterimol/B4: 8.07455	Sterimol/L: 23.525

Surface and Volume Properties
Accessible surface: 696.361	Positive charged surface: 490.843	Negative charged surface: 205.518	Volume: 380.25
Hydrophobic surface: 492.305	Hydrophilic surface: 204.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.