MMsINC Database Search


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MMsINC code: MMs01560207

Type: Tautomer
Formula: C₁₉H₂₆N₄O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)CNCc2cccnc2)ccc1C

InChI:

InChI=1/C19H26N4O3S/c1-4-23(5-2)27(25,26)18-11-17(9-8-15(18)3)22-19(24)14-21-13-16-7-6-10-20-12-16/h6-12,21H,4-5,13-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9141 kcal/mol

Physical Properties
Molecular Weight: 390.508 g/mol	logS: -2.59212	SlogP: 2.41522	Reactive groups: 0

Topological Properties
Globularity: 0.0680104	Sterimol/B1: 2.47873	Sterimol/B2: 2.49504	Sterimol/B3: 5.58652
Sterimol/B4: 7.89185	Sterimol/L: 19.1481

Surface and Volume Properties
Accessible surface: 677.469	Positive charged surface: 462.74	Negative charged surface: 214.729	Volume: 374.375
Hydrophobic surface: 510.427	Hydrophilic surface: 167.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01560206
ENAMINE-ZINC04868019