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ENAMINE-ZINC02659457

MMsINC code: MMs01281201

Type: Ionized
Formula: C₂₅H₂₁N₆O₂S-

SMILES:

S(Cc1nc2cc(ccc2n1CC)C(=O)[O-])c1nnc(n1-c1ccccc1C)-c1cccnc1

InChI:

InChI=1/C25H22N6O2S/c1-3-30-21-11-10-17(24(32)33)13-19(21)27-22(30)15-34-25-29-28-23(18-8-6-12-26-14-18)31(25)20-9-5-4-7-16(20)2/h4-14H,3,15H2,1-2H3,(H,32,33)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.483 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 469.549 g/mol	logS: -7.38287	SlogP: 4.19592	Reactive groups: 0

Topological Properties
Globularity: 0.0945219	Sterimol/B1: 2.42057	Sterimol/B2: 2.49512	Sterimol/B3: 5.8805
Sterimol/B4: 8.01724	Sterimol/L: 20.8342

Surface and Volume Properties
Accessible surface: 736.866	Positive charged surface: 409.664	Negative charged surface: 327.202	Volume: 435.125
Hydrophobic surface: 524.478	Hydrophilic surface: 212.388

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	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: 0

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Parent related molecule:

MMs01281200
ENAMINE-ZINC02659457